- Double-bond stereo
Methyl (2E)-3-(4-formylphenyl)acrylate
COC(=O)/C=C/C1=CC=C(C=C1)C=O
InChI=1S/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3/b7-6+
KVXMLLMZXPRPNG-VOTSOKGWSA-N
CSID:9183899, http://www.chemspider.com/Chemical-Structure.9183899.html (accessed 04:11, Apr 20, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.91 (Adapted Stein & Brown method) Melting Pt (deg C): 59.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00104 (Modified Grain method) Subcooled liquid VP: 0.00218 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): 830.2 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1925.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-008 atm-m3/mole Group Method: 4.25E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.135E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -6.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1158 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9414 (weeks ) Biowin4 (Primary Survey Model) : 3.9989 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9471 Biowin6 (MITI Non-Linear Model): 0.9417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5222 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.291 Pa (0.00218 mm Hg) Log Koa (Koawin est ): 8.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E-005 Octanol/air (Koa) model: 6.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000373 Mackay model : 0.000825 Octanol/air (Koa) model: 0.00545 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7654 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 40.4254 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.399 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.175 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): 0.000599 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.01 Log Koc: 1.708 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.897 (BCF = 7.891) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 4.25E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.9E+005 hours (7916 days) Half-Life from Model Lake : 2.073E+006 hours (8.636E+004 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 0.0706 5.4 1000 Water 23.1 360 1000 Soil 76.7 720 1000 Sediment 0.0883 3.24e+003 0 Persistence Time: 661 hr
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