Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1S,6R)-6-(1,3-Benzothiazol-2-ylcarbamoyl)-3-methyl-3-cyclohexene-1-carboxylate
[O-]C(=O)[C@H]3CC(=C/C[C@H]3C(=O)Nc1nc2ccccc2s1)\C
InChI=1S/C16H16N2O3S/c1-9-6-7-10(11(8-9)15(20)21)14(19)18-16-17-12-4-2-3-5-13(12)22-16/h2-6,10-11H,7-8H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,11+/m1/s1
VOKRAUZDTBXLAD-MNOVXSKESA-M
CSID:5657939, http://www.chemspider.com/Chemical-Structure.5657939.html (accessed 22:38, May 9, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.39 (Adapted Stein & Brown method) Melting Pt (deg C): 232.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-011 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 5.503 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 303.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.98E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.014E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -15.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8798 Biowin2 (Non-Linear Model) : 0.8642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8104 (weeks ) Biowin4 (Primary Survey Model) : 3.9823 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1825 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2410 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): 3.05E-007 Pa (2.29E-009 mm Hg) Log Koa (Koawin est ): 19.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83 Octanol/air (Koa) model: 4.85E+006 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 = 146.1040 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.878 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 4637 Log Koc: 3.666 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: 3.81 (estimated) Volatilization from Water: Henry LC: 7.98E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.305E+014 hours (5.438E+012 days) Half-Life from Model Lake : 1.424E+015 hours (5.932E+013 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 8.23e-008 0.469 1000 Water 15.8 360 1000 Soil 82.8 720 1000 Sediment 1.34 3.24e+003 0 Persistence Time: 791 hr
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