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- 1 of 1 defined stereocentres
Dimethyl N-(4-chloro-2-nitrobenzoyl)-N-(3-methoxybenzyl)-L-aspartate
O=C(c1c(cc(Cl)cc1)[N+]([O-])=O)N([C@H](C(=O)OC)CC(=O)OC)Cc2cccc(OC)c2
InChI=1S/C21H21ClN2O8/c1-30-15-6-4-5-13(9-15)12-23(18(21(27)32-3)11-19(25)31-2)20(26)16-8-7-14(22)10-17(16)24(28)29/h4-10,18H,11-12H2,1-3H3/t18-/m0/s1
MCNOXNCDUVDKRQ-SFHVURJKSA-N
CSID:9693134, http://www.chemspider.com/Chemical-Structure.9693134.html (accessed 21:33, Apr 26, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.82 (Adapted Stein & Brown method) Melting Pt (deg C): 234.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-011 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 3.74 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.701E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -15.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7292 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9638 (months ) Biowin4 (Primary Survey Model) : 3.6438 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1589 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8803 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): 2.49E-007 Pa (1.87E-009 mm Hg) Log Koa (Koawin est ): 17.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 8.09E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.0267 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2340 Log Koc: 3.369 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.412E-002 L/mol-sec Kb Half-Life at pH 8: 125.107 days Kb Half-Life at pH 7: 3.425 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.208 (BCF = 16.15) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 2.24E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.635E+013 hours (2.348E+012 days) Half-Life from Model Lake : 6.148E+014 hours (2.562E+013 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 9.66e-008 3.33 1000 Water 14.9 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 0.123 1.3e+004 0 Persistence Time: 2.35e+003 hr
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