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2-{[(4-Chlorobenzoyl)carbamothioyl](methyl)amino}-N-cyclohexylbenzamide
CN(c1ccccc1C(=O)NC2CCCCC2)C(=S)NC(=O)c3ccc(cc3)Cl
InChI=1S/C22H24ClN3O2S/c1-26(22(29)25-20(27)15-11-13-16(23)14-12-15)19-10-6-5-9-18(19)21(28)24-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,24,28)(H,25,27,29)
PJOBBCAZWFMXLK-UHFFFAOYSA-N
CSID:3965734, http://www.chemspider.com/Chemical-Structure.3965734.html (accessed 17:59, May 21, 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) = 6.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.57 (Adapted Stein & Brown method) Melting Pt (deg C): 284.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-015 (Modified Grain method) Subcooled liquid VP: 2.88E-012 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): 0.01133 log Kow used: 6.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0057912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.932E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.14 (KowWin est) Log Kaw used: -10.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9909 Biowin2 (Non-Linear Model) : 0.9508 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8798 (months ) Biowin4 (Primary Survey Model) : 3.6783 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0037 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6734 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): 3.84E-010 Pa (2.88E-012 mm Hg) Log Koa (Koawin est ): 16.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E+003 Octanol/air (Koa) model: 3.75E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.2121 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.772 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 658.7 Log Koc: 2.819 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 = 4.029 (BCF = 1.069e+004) log Kow used: 6.14 (estimated) Volatilization from Water: Henry LC: 2.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.493E+008 hours (2.289E+007 days) Half-Life from Model Lake : 5.993E+009 hours (2.497E+008 days) Removal In Wastewater Treatment: Total removal: 92.67 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.90 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 0.0168 1.54 1000 Water 2.58 1.44e+003 1000 Soil 36.3 2.88e+003 1000 Sediment 61.1 1.3e+004 0 Persistence Time: 4.04e+003 hr
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