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4-[(E)-2-Nitrovinyl]benzoate
O=C([O-])c1ccc(\C=C\[N+]([O-])=O)cc1
InChI=1S/C9H7NO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6H,(H,11,12)/p-1/b6-5+
GFQGFOJCOPZGPB-AATRIKPKSA-M
CSID:5379914, http://www.chemspider.com/Chemical-Structure.5379914.html (accessed 04:49, Jun 1, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.40 (Adapted Stein & Brown method) Melting Pt (deg C): 124.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-005 (Modified Grain method) Subcooled liquid VP: 0.000122 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): 530 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 603.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.994E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -8.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8324 Biowin2 (Non-Linear Model) : 0.9363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8602 (weeks ) Biowin4 (Primary Survey Model) : 3.5768 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5597 Biowin6 (MITI Non-Linear Model): 0.4830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5729 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0163 Pa (0.000122 mm Hg) Log Koa (Koawin est ): 10.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000184 Octanol/air (Koa) model: 0.00581 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00662 Mackay model : 0.0145 Octanol/air (Koa) model: 0.317 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6088 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 14.1288 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 10.180 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 9.084 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec [Trans-] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.457 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.69 Log Koc: 1.746 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 6.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.164E+007 hours (4.85E+005 days) Half-Life from Model Lake : 1.27E+008 hours (5.291E+006 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.00139 18.9 1000 Water 24.8 360 1000 Soil 75.1 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 690 hr
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