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Ethyl 3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxybenzoyl)-4-nitrobutanoate
O=C(c1ccc(OC)c(OC)c1)C(C(=O)OCC)C(c2ccc3OCOc3c2)C[N+]([O-])=O
InChI=1S/C22H23NO9/c1-4-30-22(25)20(21(24)14-6-7-16(28-2)18(10-14)29-3)15(11-23(26)27)13-5-8-17-19(9-13)32-12-31-17/h5-10,15,20H,4,11-12H2,1-3H3
IGRALEXEHJASTL-UHFFFAOYSA-N
CSID:8988527, http://www.chemspider.com/Chemical-Structure.8988527.html (accessed 16:14, May 23, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.71 (Adapted Stein & Brown method) Melting Pt (deg C): 227.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-011 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 22.88 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.377E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -13.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2856 Biowin2 (Non-Linear Model) : 0.1138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1990 (months ) Biowin4 (Primary Survey Model) : 3.5466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3035 Biowin6 (MITI Non-Linear Model): 0.0383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6877 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): 5.72E-007 Pa (4.29E-009 mm Hg) Log Koa (Koawin est ): 14.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24 Octanol/air (Koa) model: 182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.7971 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.035 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 38.47 Log Koc: 1.585 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.230 (BCF = 0.5884) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 1.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.489E+011 hours (3.12E+010 days) Half-Life from Model Lake : 8.17E+012 hours (3.404E+011 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 4.31e-006 0.665 1000 Water 30 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.63e+003 hr
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