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Redirected by Users, Redirect Approved by Experts
Benz(b)indeno(1,2-d)pyran-9(6H)-one, 6a,7-dihydro-3,6a,10-trihydroxy-
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LogP: |
ACD/LogP:
0.97
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
0.97
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ACD/LogD (pH 7.4): |
0.84
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ACD/BCF (pH 5.5): |
3.19
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ACD/BCF (pH 7.4): |
2.4
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ACD/KOC (pH 5.5): |
79.67
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ACD/KOC (pH 7.4): |
60.1
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#H bond acceptors: |
5
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#H bond donors: |
3
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#Freely Rotating Bonds: |
3
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Polar Surface Area: |
86.99
Å2
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Index of Refraction: |
1.779
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Molar Refractivity: |
72.2
cm3
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Molar Volume: |
172.1
cm3
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Polarizability: |
28.62
10-24cm3
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Surface Tension: |
91.7
dyne/cm
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Density: |
1.65
g/cm3
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Flash Point: |
276.3
°C
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Enthalpy of Vaporization: |
109.61
kJ/mol
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Boiling Point: |
714.2
°C at 760 mmHg
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Vapour Pressure: |
2.07E-21
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 480.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.27E-012 (Modified Grain method)
Subcooled liquid VP: 2.51E-010 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.258e+004
log Kow used: 0.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 200.73 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.19E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.481E-017 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.41 (KowWin est)
Log Kaw used: -11.673 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.083
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8416
Biowin2 (Non-Linear Model) : 0.7447
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4946 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5082 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5489
Biowin6 (MITI Non-Linear Model): 0.3224
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1719
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.35E-008 Pa (2.51E-010 mm Hg)
Log Koa (Koawin est ): 12.083
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 89.6
Octanol/air (Koa) model: 0.297
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.96
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 322.2637 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.897 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 63.355000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.047 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.41 (estimated)
Volatilization from Water:
Henry LC: 5.19E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.902E+010 hours (7.925E+008 days)
Half-Life from Model Lake : 2.075E+011 hours (8.645E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00292 0.281 1000
Water 45.7 900 1000
Soil 54.2 1.8e+003 1000
Sediment 0.09 8.1e+003 0
Persistence Time: 917 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 3, 6, 0, 5, 2, 1, 12, 1, 0, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.04 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Kinases | TK, thymidine kinase | 1kim | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Date | Severity | Status | Feedback |
| 6/3/2008 10:27:56 AM | Normal | Rejected | why no original reference here?
Verdict: This was likely one of our earliest depositions and has no trackback to the depositor. Apologies. |
| 6/2/2008 11:01:18 AM | Normal | Rejected | can it kill tumor cell?
Verdict: I am not sure whether this compound is active against tumor cells or not. |
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