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- Charge
- Double-bond stereo
3,5-Dimethyl-4-[(2E)-3-(4-methylphenyl)-2-propenoyl]-1H-pyrrole-2-carboxylate
O=C([O-])c2c(c(C(=O)\C=C\c1ccc(cc1)C)c(n2)C)C
InChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)8-9-14(19)15-11(2)16(17(20)21)18-12(15)3/h4-9,18H,1-3H3,(H,20,21)/p-1/b9-8+
OTAQVHNVPWKTET-CMDGGOBGSA-M
CSID:7476692, http://www.chemspider.com/Chemical-Structure.7476692.html (accessed 13:40, Jun 29, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.82 (Adapted Stein & Brown method) Melting Pt (deg C): 194.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-009 (Modified Grain method) Subcooled liquid VP: 2.64E-007 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): 5.162 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.209 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.178E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -12.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9604 Biowin2 (Non-Linear Model) : 0.9362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4139 (weeks-months) Biowin4 (Primary Survey Model) : 3.2189 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5336 Biowin6 (MITI Non-Linear Model): 0.2857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9343 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): 3.52E-005 Pa (2.64E-007 mm Hg) Log Koa (Koawin est ): 16.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0852 Octanol/air (Koa) model: 6.65E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.755 Mackay model : 0.872 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.9989 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 115.6589 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.136 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.110 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 770.6 Log Koc: 2.887 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: 4.07 (estimated) Volatilization from Water: Henry LC: 1.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.297E+010 hours (3.874E+009 days) Half-Life from Model Lake : 1.014E+012 hours (4.226E+010 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 4.06e-007 2.09 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.01 8.1e+003 0 Persistence Time: 1.9e+003 hr
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