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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
3.55
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ACD/KOC (pH 7.4): |
3.55
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#H bond acceptors: |
2
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#H bond donors: |
1
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#Freely Rotating Bonds: |
1
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Polar Surface Area: |
32.76
Å2
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Index of Refraction: |
1.513
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Molar Refractivity: |
12.41
cm3
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Molar Volume: |
41.2
cm3
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Polarizability: |
4.92
10-24cm3
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Surface Tension: |
53.1
dyne/cm
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Density: |
1.455
g/cm3
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Flash Point: |
74.8
°C
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Enthalpy of Vaporization: |
43.31
kJ/mol
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Boiling Point: |
134.3
°C at 760 mmHg
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Vapour Pressure: |
3.53
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 92.80 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 29.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Epoxides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.40E-009 atm-m3/mole
Group Method: 3.08E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.299E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.58 (KowWin est)
Log Kaw used: -6.745 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.165
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5303
Biowin2 (Non-Linear Model) : 0.4612
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2178 (weeks )
Biowin4 (Primary Survey Model) : 3.8808 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7283
Biowin6 (MITI Non-Linear Model): 0.8577
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6310
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.67E+003 Pa (27.5 mm Hg)
Log Koa (Koawin est ): 5.165
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.18E-010
Octanol/air (Koa) model: 3.59E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.96E-008
Mackay model : 6.55E-008
Octanol/air (Koa) model: 2.87E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2991 E-12 cm3/molecule-sec
Half-Life = 8.234 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 98.803 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.75E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Ka (acid-catalyzed) at 25 deg C : 1.622E-004 L/mol-sec
Ka Half-Life at pH 7: 1354.073 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -1.58 (estimated)
Volatilization from Water:
Henry LC: 4.4E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.031E+005 hours (4296 days)
Half-Life from Model Lake : 1.125E+006 hours (4.687E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.103 198 1000
Water 39.1 360 1000
Soil 60.7 720 1000
Sediment 0.0715 3.24e+003 0
Persistence Time: 574 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 2, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.75 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.12 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.02 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.02 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Kinases | TK, thymidine kinase | 1kim | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.01 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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