Try beta.chemspider
1-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-oxo-2-propanyl 4,5-dimethoxy-2-nitrobenzoate
CC(C(=O)NCc1ccc2c(c1)OCO2)OC(=O)c3cc(c(cc3[N+](=O)[O-])OC)OC
InChI=1S/C20H20N2O9/c1-11(19(23)21-9-12-4-5-15-18(6-12)30-10-29-15)31-20(24)13-7-16(27-2)17(28-3)8-14(13)22(25)26/h4-8,11H,9-10H2,1-3H3,(H,21,23)
QHLDHCHSMTXJKX-UHFFFAOYSA-N
CSID:3230707, http://www.chemspider.com/Chemical-Structure.3230707.html (accessed 01:03, Apr 24, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.48 (Adapted Stein & Brown method) Melting Pt (deg C): 256.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-013 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 6.342 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.933E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -17.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1486 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9276 (months ) Biowin4 (Primary Survey Model) : 3.8584 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4452 Biowin6 (MITI Non-Linear Model): 0.0445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0710 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): 1.45E-008 Pa (1.09E-010 mm Hg) Log Koa (Koawin est ): 19.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 206 Octanol/air (Koa) model: 1.2E+007 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 = 63.7375 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.014 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 : 2.229E+004 Log Koc: 4.348 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.321E-002 L/mol-sec Kb Half-Life at pH 8: 150.759 days Kb Half-Life at pH 7: 4.128 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.186 (BCF = 15.35) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 1.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.634E+015 hours (3.598E+014 days) Half-Life from Model Lake : 9.419E+016 hours (3.925E+015 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 1.18e-008 4.03 1000 Water 15.3 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 2.32e+003 hr
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