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N-Cyclohexyl-2-{[(cyclopropylcarbonyl)carbamothioyl]amino}benzamide
c1ccc(c(c1)C(=O)NC2CCCCC2)NC(=S)NC(=O)C3CC3
InChI=1S/C18H23N3O2S/c22-16(12-10-11-12)21-18(24)20-15-9-5-4-8-14(15)17(23)19-13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,19,23)(H2,20,21,22,24)
CPIBERRVXUQEPV-UHFFFAOYSA-N
CSID:1405010, http://www.chemspider.com/Chemical-Structure.1405010.html (accessed 15:41, Jun 16, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.32 (Adapted Stein & Brown method) Melting Pt (deg C): 252.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-013 (Modified Grain method) Subcooled liquid VP: 1.68E-010 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): 3.428 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.320E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -10.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2135 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2731 (weeks-months) Biowin4 (Primary Survey Model) : 3.9656 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2601 Biowin6 (MITI Non-Linear Model): 0.0515 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0105 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): 2.24E-008 Pa (1.68E-010 mm Hg) Log Koa (Koawin est ): 14.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 134 Octanol/air (Koa) model: 74.5 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 = 69.2087 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.855 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 : 125.1 Log Koc: 2.097 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 = 2.261 (BCF = 182.5) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 5.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.906E+009 hours (7.941E+007 days) Half-Life from Model Lake : 2.079E+010 hours (8.663E+008 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.029 3.71 1000 Water 12.3 900 1000 Soil 85.6 1.8e+003 1000 Sediment 2.04 8.1e+003 0 Persistence Time: 1.65e+003 hr
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