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(2E,4E)-3-Methyl-5-(3-pyridinyl)-2,4-pentadienoate
C/C(=C\C(=O)[O-])/C=C/c1cccnc1
InChI=1S/C11H11NO2/c1-9(7-11(13)14)4-5-10-3-2-6-12-8-10/h2-8H,1H3,(H,13,14)/p-1/b5-4+,9-7+
RFGMDOCXGCLNGA-NNMZAIBHSA-M
CSID:4747222, http://www.chemspider.com/Chemical-Structure.4747222.html (accessed 13:24, Jul 6, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.06 (Adapted Stein & Brown method) Melting Pt (deg C): 105.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-005 (Modified Grain method) Subcooled liquid VP: 0.000282 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): 1639 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17917 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 : 3.35E-011 atm-m3/mole Group Method: 8.68E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.942E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -8.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5756 Biowin2 (Non-Linear Model) : 0.3378 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9315 (weeks ) Biowin4 (Primary Survey Model) : 3.9416 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3487 Biowin6 (MITI Non-Linear Model): 0.1576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9821 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): 0.0376 Pa (0.000282 mm Hg) Log Koa (Koawin est ): 11.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E-005 Octanol/air (Koa) model: 0.0284 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00287 Mackay model : 0.00634 Octanol/air (Koa) model: 0.694 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.5039 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.901 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min Fraction sorbed to airborne particulates (phi): 0.00461 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 266.1 Log Koc: 2.425 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: 2.20 (estimated) Volatilization from Water: Henry LC: 8.68E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.278E+008 hours (3.866E+007 days) Half-Life from Model Lake : 1.012E+010 hours (4.217E+008 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 1.63e-005 0.391 1000 Water 20.8 360 1000 Soil 79.1 720 1000 Sediment 0.0934 3.24e+003 0 Persistence Time: 730 hr
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