|
|
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
1671701
|
|
Empirical Formula: |
C16H17N2O5S
|
|
Molecular Weight: |
349.3821
|
|
Nominal Mass: |
349
Da
|
|
Average Mass: |
349.3821
Da
|
|
Monoisotopic Mass: |
349.086365
Da
|
|
|
|
Systematic Name: |
(1R,4R,5S,6S)-6-[[4-(2-ethoxy-2-oxo-ethyl)thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylate
|
|
SMILES: |
O=C(Nc1nc(cs1)CC(=O)OCC)[C@@H]3[C@@H](C([O-])=O)[C@H]2\C=C/[C@H]3C2
|
|
InChI: |
InChI=1/C16H18N2O5S/c1-2-23-11(19)6-10-7-24-16(17-10)18-14(20)12-8-3-4-9(5-8)13(12)15(21)22/h3-4,7-9,12-13H,2,5-6H2,1H3,(H,21,22)(H,17,18,20)/p-1/t8-,9-,12-,13-/m0/s1
|
|
InChIKey: |
HOYZZNPPDNTLNZ-DYIMUEMFBO
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
LogP: |
ACD/LogP:
1.68
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
0.34
|
ACD/LogD (pH 7.4): |
-1.5
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1
|
|
ACD/KOC (pH 5.5): |
8.91
|
ACD/KOC (pH 7.4): |
1
|
|
#H bond acceptors: |
7
|
#H bond donors: |
2
|
|
#Freely Rotating Bonds: |
6
|
Polar Surface Area: |
125.04
Å2
|
|
Index of Refraction: |
|
Molar Refractivity: |
cm3
|
|
Molar Volume: |
cm3
|
Polarizability: |
10-24cm3
|
|
Surface Tension: |
dyne/cm
|
Density: |
g/cm3
|
|
Flash Point: |
°C
|
Enthalpy of Vaporization: |
kJ/mol
|
|
Boiling Point: |
°C at 760 mmHg
|
Vapour Pressure: |
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 541.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-011 (Modified Grain method)
Subcooled liquid VP: 2.4E-009 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): 40.63
log Kow used: 2.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 707.24 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.07E-019 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.611E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.55 (KowWin est)
Log Kaw used: -17.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.909
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0924
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8006 (weeks )
Biowin4 (Primary Survey Model) : 4.0936 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4055
Biowin6 (MITI Non-Linear Model): 0.0520
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2468
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): 3.2E-007 Pa (2.4E-009 mm Hg)
Log Koa (Koawin est ): 19.909
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.38
Octanol/air (Koa) model: 1.99E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.5545 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.794 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 121.5
Log Koc: 2.085
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec
Kb Half-Life at pH 8: 39.599 days
Kb Half-Life at pH 7: 1.084 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 2.55 (estimated)
Volatilization from Water:
Henry LC: 1.07E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.024E+016 hours (4.268E+014 days)
Half-Life from Model Lake : 1.117E+017 hours (4.656E+015 days)
Removal In Wastewater Treatment:
Total removal: 3.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.14 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 1.1e-009 0.994 1000
Water 18.4 360 1000
Soil 81.5 720 1000
Sediment 0.139 3.24e+003 0
Persistence Time: 756 hr
Descriptors:
0, 0, 0, 2, 0, 0, 0, 8, 1, 0, 0, 0, 11, 1, 2, 3, 5, 6, 3, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.74 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| 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 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
|
|