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N-{4-[4-(2-Methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}cyclopentanecarboxamide
CC(C)(C)c1ccc(cc1)c2csc(n2)NC(=O)C3CCCC3
InChI=1S/C19H24N2OS/c1-19(2,3)15-10-8-13(9-11-15)16-12-23-18(20-16)21-17(22)14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H,20,21,22)
HCRWKWJUFBYTCD-UHFFFAOYSA-N
CSID:790683, http://www.chemspider.com/Chemical-Structure.790683.html (accessed 20:05, Apr 24, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.67 (Adapted Stein & Brown method) Melting Pt (deg C): 212.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-010 (Modified Grain method) Subcooled liquid VP: 2.64E-008 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): 0.03464 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6577 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.306E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -10.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6174 Biowin2 (Non-Linear Model) : 0.3346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2070 (months ) Biowin4 (Primary Survey Model) : 3.4258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0628 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2225 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): 3.52E-006 Pa (2.64E-008 mm Hg) Log Koa (Koawin est ): 16.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.852 Octanol/air (Koa) model: 1.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7902 E-12 cm3/molecule-sec Half-Life = 0.723 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.043E+004 Log Koc: 4.848 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 = 4.152 (BCF = 1.42e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 1.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.917E+008 hours (3.715E+007 days) Half-Life from Model Lake : 9.728E+009 hours (4.053E+008 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.000138 17.4 1000 Water 1.83 1.44e+003 1000 Soil 46.6 2.88e+003 1000 Sediment 51.6 1.3e+004 0 Persistence Time: 5.64e+003 hr
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