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2-[(Acetylcarbamothioyl)amino]-N-cyclohexylbenzamide
CC(=O)NC(=S)Nc1ccccc1C(=O)NC2CCCCC2
InChI=1S/C16H21N3O2S/c1-11(20)17-16(22)19-14-10-6-5-9-13(14)15(21)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,18,21)(H2,17,19,20,22)
PURGNTBPZPRXAE-UHFFFAOYSA-N
CSID:1031910, http://www.chemspider.com/Chemical-Structure.1031910.html (accessed 17:12, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.14 (Adapted Stein & Brown method) Melting Pt (deg C): 241.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-012 (Modified Grain method) Subcooled liquid VP: 7.52E-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): 23.47 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.178E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -10.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2259 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3307 (weeks-months) Biowin4 (Primary Survey Model) : 4.0032 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2861 Biowin6 (MITI Non-Linear Model): 0.0769 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8895 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): 1E-007 Pa (7.52E-010 mm Hg) Log Koa (Koawin est ): 13.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.9 Octanol/air (Koa) model: 9.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.0874 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.858 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.67 Log Koc: 1.527 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 = 1.648 (BCF = 44.48) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 7.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.426E+009 hours (5.94E+007 days) Half-Life from Model Lake : 1.555E+010 hours (6.48E+008 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.00984 3.72 1000 Water 13.1 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.333 8.1e+003 0 Persistence Time: 1.71e+003 hr
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