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N-[(4-Acetamidophenyl)carbamothioyl]-2-methylpropanamide
CC(C)C(=O)NC(=S)Nc1ccc(cc1)NC(=O)C
InChI=1S/C13H17N3O2S/c1-8(2)12(18)16-13(19)15-11-6-4-10(5-7-11)14-9(3)17/h4-8H,1-3H3,(H,14,17)(H2,15,16,18,19)
RKQXBMISRQEXLY-UHFFFAOYSA-N
CSID:1405129, http://www.chemspider.com/Chemical-Structure.1405129.html (accessed 10:49, Apr 25, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.17 (Adapted Stein & Brown method) Melting Pt (deg C): 219.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-010 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 716.7 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.180E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -10.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2450 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4192 (weeks-months) Biowin4 (Primary Survey Model) : 4.0610 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2444 Biowin6 (MITI Non-Linear Model): 0.0800 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6538 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): 1.6E-006 Pa (1.2E-008 mm Hg) Log Koa (Koawin est ): 12.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87 Octanol/air (Koa) model: 0.252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.4330 E-12 cm3/molecule-sec Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.06 Log Koc: 1.845 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 = 0.520 (BCF = 3.311) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 9.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+009 hours (4.51E+007 days) Half-Life from Model Lake : 1.181E+010 hours (4.92E+008 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.00109 8.44 1000 Water 31.3 900 1000 Soil 68.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.22e+003 hr
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