N-(2-{[1-(Cyclohexylcarbamoyl)cyclohexyl](4-methylphenyl)amino}-2-oxoethyl)benzamide
Cc1ccc(cc1)N(C(=O)CNC(=O)c2ccccc2)C3(CCCCC3)C(=O)NC4CCCCC4
InChI=1S/C29H37N3O3/c1-22-15-17-25(18-16-22)32(26(33)21-30-27(34)23-11-5-2-6-12-23)29(19-9-4-10-20-29)28(35)31-24-13-7-3-8-14-24/h2,5-6,11-12,15-18,24H,3-4,7-10,13-14,19-21H2,1H3,(H,30,34)(H,31,35)
ZLPYSTFSJZTCSM-UHFFFAOYSA-N
CSID:3412583, http://www.chemspider.com/Chemical-Structure.3412583.html (accessed 05:28, Apr 20, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.31 (Adapted Stein & Brown method) Melting Pt (deg C): 315.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-017 (Modified Grain method) Subcooled liquid VP: 4.76E-014 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): 0.07866 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.045E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -12.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1504 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7205 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1192 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3489 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): 6.35E-012 Pa (4.76E-014 mm Hg) Log Koa (Koawin est ): 17.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73E+005 Octanol/air (Koa) model: 6.19E+004 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 = 63.3052 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.028 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 : 1.955E+004 Log Koc: 4.291 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 = 3.010 (BCF = 1024) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 6.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.992E+011 hours (8.3E+009 days) Half-Life from Model Lake : 2.173E+012 hours (9.055E+010 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0258 4.06 1000 Water 4.51 4.32e+003 1000 Soil 80.9 8.64e+003 1000 Sediment 14.6 3.89e+004 0 Persistence Time: 5.91e+003 hr
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