Try beta.chemspider
N-[(3,4-Dichlorophenyl)carbamothioyl]-2-phenylacetamide
c1ccc(cc1)CC(=O)NC(=S)Nc2ccc(c(c2)Cl)Cl
InChI=1S/C15H12Cl2N2OS/c16-12-7-6-11(9-13(12)17)18-15(21)19-14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,19,20,21)
KMCQCGHZDCMQMS-UHFFFAOYSA-N
CSID:2179478, http://www.chemspider.com/Chemical-Structure.2179478.html (accessed 12:55, Jun 29, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.06 (Adapted Stein & Brown method) Melting Pt (deg C): 212.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 0.9071 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.363E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -9.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8243 Biowin2 (Non-Linear Model) : 0.8721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8750 (months ) Biowin4 (Primary Survey Model) : 3.3748 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0215 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7713 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 13.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8071 E-12 cm3/molecule-sec Half-Life = 0.540 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1881 Log Koc: 3.274 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 = 2.816 (BCF = 654.1) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 1.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.627E+007 hours (3.595E+006 days) Half-Life from Model Lake : 9.411E+008 hours (3.921E+007 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.00248 13 1000 Water 7.55 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 8.77 1.3e+004 0 Persistence Time: 3.11e+003 hr
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