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3-{2-[(Z)-2-Nitrovinyl]-1H-pyrrol-1-yl}benzoate
c1cc(cc(c1)n2cccc2/C=C\[N+](=O)[O-])C(=O)[O-]
InChI=1S/C13H10N2O4/c16-13(17)10-3-1-4-12(9-10)14-7-2-5-11(14)6-8-15(18)19/h1-9H,(H,16,17)/p-1/b8-6-
CYNCWVWKWZDOOE-VURMDHGXSA-M
CSID:1302405, http://www.chemspider.com/Chemical-Structure.1302405.html (accessed 19:29, May 9, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.29 (Adapted Stein & Brown method) Melting Pt (deg C): 181.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 66.33 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.905 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 : 4.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.532E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -13.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8015 Biowin2 (Non-Linear Model) : 0.8537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7164 (weeks-months) Biowin4 (Primary Survey Model) : 3.4829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3908 Biowin6 (MITI Non-Linear Model): 0.1699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2866 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 16.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 4.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.2713 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 117.7913 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.104 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.090 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1164 Log Koc: 3.066 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: 2.48 (estimated) Volatilization from Water: Henry LC: 4.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.198E+012 hours (9.159E+010 days) Half-Life from Model Lake : 2.398E+013 hours (9.992E+011 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 6.6e-009 2.19 1000 Water 16.2 900 1000 Soil 83.6 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 1.64e+003 hr
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