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Methyl 2-[hydroxy(4-nitrophenyl)methyl]acrylate
COC(=O)C(=C)C(C1=CC=C(C=C1)[N+](=O)[O-])O
InChI=1S/C11H11NO5/c1-7(11(14)17-2)10(13)8-3-5-9(6-4-8)12(15)16/h3-6,10,13H,1H2,2H3
QMALDNNWRVBOJW-UHFFFAOYSA-N
CSID:9543294, http://www.chemspider.com/Chemical-Structure.9543294.html (accessed 13:00, Jul 3, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.04 (Adapted Stein & Brown method) Melting Pt (deg C): 119.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-007 (Modified Grain method) Subcooled liquid VP: 3.74E-006 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): 946.7 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7491.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.437E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -10.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6625 Biowin2 (Non-Linear Model) : 0.9112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8055 (weeks ) Biowin4 (Primary Survey Model) : 3.7555 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3596 Biowin6 (MITI Non-Linear Model): 0.0790 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3514 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): 0.000499 Pa (3.74E-006 mm Hg) Log Koa (Koawin est ): 11.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00602 Octanol/air (Koa) model: 0.0647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.179 Mackay model : 0.325 Octanol/air (Koa) model: 0.838 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7157 E-12 cm3/molecule-sec Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.991 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.15 Log Koc: 1.401 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.403E-003 L/mol-sec Kb Half-Life at pH 8: 6.455 years Kb Half-Life at pH 7: 64.549 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.378 (BCF = 0.4188) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.336E+008 hours (2.223E+007 days) Half-Life from Model Lake : 5.821E+009 hours (2.425E+008 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 4.56e-005 7.06 1000 Water 32.1 360 1000 Soil 67.9 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 629 hr
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