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- 2 of 2 defined stereocentres
(1S,2R)-N-Methyl-1-(3-pyridinyl)-2-{2-[(2-thienylsulfonyl)amino]ethyl}cyclohexanecarbothioamide
C/N=C(\[C@]1(CCCC[C@@H]1CCNS(=O)(=O)C2=CC=CS2)C3=CN=CC=C3)/S
InChI=1S/C19H25N3O2S3/c1-20-18(25)19(16-7-4-11-21-14-16)10-3-2-6-15(19)9-12-22-27(23,24)17-8-5-13-26-17/h4-5,7-8,11,13-15,22H,2-3,6,9-10,12H2,1H3,(H,20,25)/t15-,19+/m1/s1
FPDCZUYVKJQVAR-BEFAXECRSA-N
CSID:8223503, http://www.chemspider.com/Chemical-Structure.8223503.html (accessed 23:08, Jun 14, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.39 (Adapted Stein & Brown method) Melting Pt (deg C): 239.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-012 (Modified Grain method) Subcooled liquid VP: 8.86E-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): 4.715 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.977E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -11.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4175 Biowin2 (Non-Linear Model) : 0.0247 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7825 (months ) Biowin4 (Primary Survey Model) : 3.2698 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1392 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5612 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): 1.18E-007 Pa (8.86E-010 mm Hg) Log Koa (Koawin est ): 14.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.4 Octanol/air (Koa) model: 242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.4768 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.451 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.946E+005 Log Koc: 5.289 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 = 1.703 (BCF = 50.51) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 3.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.674E+010 hours (1.531E+009 days) Half-Life from Model Lake : 4.008E+011 hours (1.67E+010 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.000262 2.9 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.72e+003 hr
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