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N-[(3-Acetylphenyl)carbamothioyl]-3-methylbutanamide
CC(C)CC(=O)NC(=S)Nc1cccc(c1)C(=O)C
InChI=1S/C14H18N2O2S/c1-9(2)7-13(18)16-14(19)15-12-6-4-5-11(8-12)10(3)17/h4-6,8-9H,7H2,1-3H3,(H2,15,16,18,19)
OTPKQPJKMVMCCD-UHFFFAOYSA-N
CSID:1403924, http://www.chemspider.com/Chemical-Structure.1403924.html (accessed 10:16, Apr 23, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.20 (Adapted Stein & Brown method) Melting Pt (deg C): 190.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-009 (Modified Grain method) Subcooled liquid VP: 4.33E-007 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): 89.43 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.289E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -10.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0422 Biowin2 (Non-Linear Model) : 0.9818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4531 (weeks-months) Biowin4 (Primary Survey Model) : 3.8348 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2878 Biowin6 (MITI Non-Linear Model): 0.1154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4519 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): 5.77E-005 Pa (4.33E-007 mm Hg) Log Koa (Koawin est ): 12.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.052 Octanol/air (Koa) model: 2.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.652 Mackay model : 0.806 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3446 E-12 cm3/molecule-sec Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.64 Log Koc: 1.409 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 = 3.163) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.14E+008 hours (3.392E+007 days) Half-Life from Model Lake : 8.88E+009 hours (3.7E+008 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 3.47e-005 7.94 1000 Water 14.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.7e+003 hr
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