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2-[(2-Methyl-2-propanyl)oxy]-2-oxoethyl 2-[(2-chlorobenzyl)amino]-5-nitrobenzoate
CC(C)(C)OC(=O)COC(=O)c1cc(ccc1NCc2ccccc2Cl)[N+](=O)[O-]
InChI=1S/C20H21ClN2O6/c1-20(2,3)29-18(24)12-28-19(25)15-10-14(23(26)27)8-9-17(15)22-11-13-6-4-5-7-16(13)21/h4-10,22H,11-12H2,1-3H3
VXTIWYWNIJIHRQ-UHFFFAOYSA-N
CSID:17073917, http://www.chemspider.com/Chemical-Structure.17073917.html (accessed 14:13, Jul 22, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.53 (Adapted Stein & Brown method) Melting Pt (deg C): 198.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-009 (Modified Grain method) Subcooled liquid VP: 7.14E-008 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): 0.0124 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.778E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -10.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0096 Biowin2 (Non-Linear Model) : 0.0491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8263 (months ) Biowin4 (Primary Survey Model) : 3.1629 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0714 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9367 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): 9.52E-006 Pa (7.14E-008 mm Hg) Log Koa (Koawin est ): 17.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.315 Octanol/air (Koa) model: 3.46E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0459 E-12 cm3/molecule-sec Half-Life = 0.820 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4843 Log Koc: 3.685 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.982E+002 L/mol-sec Kb Half-Life at pH 8: 58.276 minutes Kb Half-Life at pH 7: 9.713 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.045 (BCF = 1.11e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 2.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.785E+009 hours (1.994E+008 days) Half-Life from Model Lake : 5.22E+010 hours (2.175E+009 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 1.09e-005 19.7 1000 Water 2.06 1.44e+003 1000 Soil 48.1 2.88e+003 1000 Sediment 49.8 1.3e+004 0 Persistence Time: 5.47e+003 hr
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