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1-[(2-Chloro-4-nitrophenyl)amino]-1-oxo-2-propanyl 4-(2-methyl-2-propanyl)cyclohexanecarboxylate
CC(C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])OC(=O)C2CCC(CC2)C(C)(C)C
InChI=1S/C20H27ClN2O5/c1-12(18(24)22-17-10-9-15(23(26)27)11-16(17)21)28-19(25)13-5-7-14(8-6-13)20(2,3)4/h9-14H,5-8H2,1-4H3,(H,22,24)
LHEOQYHQKRQGPJ-UHFFFAOYSA-N
CSID:3509904, http://www.chemspider.com/Chemical-Structure.3509904.html (accessed 15:41, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.95 (Adapted Stein & Brown method) Melting Pt (deg C): 226.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-011 (Modified Grain method) Subcooled liquid VP: 5.05E-009 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): 0.005163 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.686E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.22 (KowWin est) Log Kaw used: -10.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2649 Biowin2 (Non-Linear Model) : 0.0909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7888 (months ) Biowin4 (Primary Survey Model) : 3.2621 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0743 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6821 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): 6.73E-007 Pa (5.05E-009 mm Hg) Log Koa (Koawin est ): 16.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46 Octanol/air (Koa) model: 4.38E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9855 E-12 cm3/molecule-sec Half-Life = 0.765 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.178 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9976 Log Koc: 3.999 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.602E-003 L/mol-sec Kb Half-Life at pH 8: 2.553 years Kb Half-Life at pH 7: 25.532 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.093 (BCF = 1.238e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 2.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.205E+008 hours (2.169E+007 days) Half-Life from Model Lake : 5.679E+009 hours (2.366E+008 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.12 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 0.00145 18.4 1000 Water 1.96 1.44e+003 1000 Soil 47.3 2.88e+003 1000 Sediment 50.7 1.3e+004 0 Persistence Time: 5.53e+003 hr
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