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N-[(4-Chlorophenyl)carbamothioyl]-3-methylbutanamide
CC(C)CC(=O)NC(=S)Nc1ccc(cc1)Cl
InChI=1S/C12H15ClN2OS/c1-8(2)7-11(16)15-12(17)14-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H2,14,15,16,17)
TXQDUOXTWJHPAA-UHFFFAOYSA-N
CSID:719642, http://www.chemspider.com/Chemical-Structure.719642.html (accessed 08:46, Jul 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.03 (Adapted Stein & Brown method) Melting Pt (deg C): 177.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-008 (Modified Grain method) Subcooled liquid VP: 2.03E-006 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): 14.85 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.269E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -7.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8565 Biowin2 (Non-Linear Model) : 0.9263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2858 (weeks-months) Biowin4 (Primary Survey Model) : 3.7026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1984 Biowin6 (MITI Non-Linear Model): 0.0527 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3827 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): 0.000271 Pa (2.03E-006 mm Hg) Log Koa (Koawin est ): 11.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0111 Octanol/air (Koa) model: 0.0499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.286 Mackay model : 0.47 Octanol/air (Koa) model: 0.8 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.7171 E-12 cm3/molecule-sec Half-Life = 0.400 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.378 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 148.7 Log Koc: 2.172 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 = 2.082 (BCF = 120.8) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 4.9E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.966E+006 hours (8.192E+004 days) Half-Life from Model Lake : 2.145E+007 hours (8.937E+005 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.00542 9.61 1000 Water 11.5 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.83e+003 hr
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