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- Double-bond stereo
(2E)-3-(2-Pyridinyl)acrylic acid
c1ccnc(c1)/C=C/C(=O)O
InChI=1S/C8H7NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-6H,(H,10,11)/b5-4+
LKDFTXDJKHGCAC-SNAWJCMRSA-N
CSID:4512249, http://www.chemspider.com/Chemical-Structure.4512249.html (accessed 06:23, Jun 13, 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) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.67 (Adapted Stein & Brown method) Melting Pt (deg C): 83.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000708 (Modified Grain method) Subcooled liquid VP: 0.00259 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): 3.353e+004 log Kow used: 0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5864e+005 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 : 1.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.144E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -9.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5947 Biowin2 (Non-Linear Model) : 0.4740 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0200 (weeks ) Biowin4 (Primary Survey Model) : 3.9994 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4613 Biowin6 (MITI Non-Linear Model): 0.3617 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1352 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): 0.345 Pa (0.00259 mm Hg) Log Koa (Koawin est ): 10.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E-006 Octanol/air (Koa) model: 0.0027 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000314 Mackay model : 0.000694 Octanol/air (Koa) model: 0.178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.6079 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 23.2679 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.516 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): 0.000504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.29 Log Koc: 1.684 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: 0.88 (estimated) Volatilization from Water: Henry LC: 1.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.231E+007 hours (1.763E+006 days) Half-Life from Model Lake : 4.616E+008 hours (1.923E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000382 8.44 1000 Water 35.5 360 1000 Soil 64.4 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 603 hr
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