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N-[(2,6-Dimethylphenyl)carbamothioyl]-3-phenylpropanamide
Cc1cccc(c1NC(=S)NC(=O)CCc2ccccc2)C
InChI=1S/C18H20N2OS/c1-13-7-6-8-14(2)17(13)20-18(22)19-16(21)12-11-15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3,(H2,19,20,21,22)
RFWNAIHPSFALJL-UHFFFAOYSA-N
CSID:1056928, http://www.chemspider.com/Chemical-Structure.1056928.html (accessed 05:28, Jul 7, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.47 (Adapted Stein & Brown method) Melting Pt (deg C): 211.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-010 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 0.7306 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.868E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -8.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3112 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1978 (months ) Biowin4 (Primary Survey Model) : 3.6071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1783 Biowin6 (MITI Non-Linear Model): 0.0551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6843 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): 4.24E-006 Pa (3.18E-008 mm Hg) Log Koa (Koawin est ): 13.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.708 Octanol/air (Koa) model: 11.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.2245 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3541 Log Koc: 3.549 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 = 3.044 (BCF = 1107) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 3.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.805E+007 hours (1.169E+006 days) Half-Life from Model Lake : 3.06E+008 hours (1.275E+007 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.00544 3.24 1000 Water 6.91 1.44e+003 1000 Soil 77.6 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.2e+003 hr
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