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Ethyl 3-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)benzoyl]-4-nitrobutanoate
O=C(c1ccc(OCOC)cc1)C(C(=O)OCC)C(c2ccc3OCOc3c2)C[N+]([O-])=O
InChI=1S/C22H23NO9/c1-3-29-22(25)20(21(24)14-4-7-16(8-5-14)30-12-28-2)17(11-23(26)27)15-6-9-18-19(10-15)32-13-31-18/h4-10,17,20H,3,11-13H2,1-2H3
KLJFAIKHYROSEK-UHFFFAOYSA-N
CSID:9012346, http://www.chemspider.com/Chemical-Structure.9012346.html (accessed 20:10, Jun 5, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.72 (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): 16.25 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 124.11 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 : 3.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.039E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -13.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1937 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2484 (months ) Biowin4 (Primary Survey Model) : 3.4597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1670 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1129 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 ): 15.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24 Octanol/air (Koa) model: 1.36E+003 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 = 301.0322 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.582 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 : 10 Log Koc: 1.000 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 = -0.096 (BCF = 0.8011) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 3.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.79E+012 hours (1.579E+011 days) Half-Life from Model Lake : 4.135E+013 hours (1.723E+012 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 7.83e-007 0.657 1000 Water 26.1 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.77e+003 hr
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