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Dimethyl {3-methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}malonate
COc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C(C(=O)OC)C(=O)OC
InChI=1S/C20H19NO8/c1-26-18-11-14(10-16(19(22)27-2)20(23)28-3)6-9-17(18)29-12-13-4-7-15(8-5-13)21(24)25/h4-11H,12H2,1-3H3
OKPMLLDNPPMKRZ-UHFFFAOYSA-N
CSID:1069823, http://www.chemspider.com/Chemical-Structure.1069823.html (accessed 13:39, May 19, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.24 (Adapted Stein & Brown method) Melting Pt (deg C): 184.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-009 (Modified Grain method) Subcooled liquid VP: 9.15E-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): 2.627 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.021E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -12.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8636 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3068 (weeks-months) Biowin4 (Primary Survey Model) : 3.7724 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4176 Biowin6 (MITI Non-Linear Model): 0.0421 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3342 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): 1.22E-005 Pa (9.15E-008 mm Hg) Log Koa (Koawin est ): 15.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.246 Octanol/air (Koa) model: 1.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7010 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.595 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2965 Log Koc: 3.472 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.706 (BCF = 50.78) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 6.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.698E+011 hours (7.073E+009 days) Half-Life from Model Lake : 1.852E+012 hours (7.716E+010 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 6.82e-007 4.64 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.371 8.1e+003 0 Persistence Time: 1.8e+003 hr
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