- Double-bond stereo
(2Z)-3-(3-Nitrophenyl)acrylic acid
c1cc(cc(c1)[N+](=O)[O-])/C=C\C(=O)O
InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4-
WWXMVRYHLZMQIG-PLNGDYQASA-N
CSID:4510507, http://www.chemspider.com/Chemical-Structure.4510507.html (accessed 21:49, Mar 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.59 (Adapted Stein & Brown method) Melting Pt (deg C): 217.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-013 (Modified Grain method) Subcooled liquid VP: 8.86E-011 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): 2.148e+005 log Kow used: -0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1565.5 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 : 1.41E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.301E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.31 (KowWin est) Log Kaw used: -18.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7278 Biowin2 (Non-Linear Model) : 0.7098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1347 (weeks ) Biowin4 (Primary Survey Model) : 3.9532 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3516 Biowin6 (MITI Non-Linear Model): 0.2400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0564 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): 1.18E-008 Pa (8.86E-011 mm Hg) Log Koa (Koawin est ): 17.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 254 Octanol/air (Koa) model: 2.08E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.6519 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 23.3119 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.215 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.506 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.86 Log Koc: 1.600 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: -0.31 (estimated) Volatilization from Water: Henry LC: 1.41E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.786E+016 hours (2.411E+015 days) Half-Life from Model Lake : 6.312E+017 hours (2.63E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.75e-009 8.43 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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