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- Double-bond stereo
Methyl (2E)-3-(2-furyl)acrylate
COC(=O)/C=C/c1ccco1
InChI=1S/C8H8O3/c1-10-8(9)5-4-7-3-2-6-11-7/h2-6H,1H3/b5-4+
PLNJUBIUGVATKW-SNAWJCMRSA-N
CSID:4511400, http://www.chemspider.com/Chemical-Structure.4511400.html (accessed 12:05, Apr 23, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.26 (Adapted Stein & Brown method) Melting Pt (deg C): 3.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.251 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2489 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5970.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.019E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -3.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8493 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0031 (weeks ) Biowin4 (Primary Survey Model) : 3.8572 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6407 Biowin6 (MITI Non-Linear Model): 0.7342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4950 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): 30.7 Pa (0.23 mm Hg) Log Koa (Koawin est ): 5.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E-008 Octanol/air (Koa) model: 7.82E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.53E-006 Mackay model : 7.83E-006 Octanol/air (Koa) model: 6.25E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.0339 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 60.6939 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.212 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.115 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): 5.68E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.1 Log Koc: 2.146 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 = 0.630 (BCF = 4.261) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 4.13E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 176.1 hours (7.338 days) Half-Life from Model Lake : 2025 hours (84.37 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.475 3.78 1000 Water 35.5 360 1000 Soil 64 720 1000 Sediment 0.0976 3.24e+003 0 Persistence Time: 389 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.26 (Adapted Stein & Brown method) Melting Pt (deg C): 3.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.251 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2489 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5970.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.019E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -3.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8493 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0031 (weeks ) Biowin4 (Primary Survey Model) : 3.8572 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6407 Biowin6 (MITI Non-Linear Model): 0.7342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4950 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): 30.7 Pa (0.23 mm Hg) Log Koa (Koawin est ): 5.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E-008 Octanol/air (Koa) model: 7.82E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.53E-006 Mackay model : 7.83E-006 Octanol/air (Koa) model: 6.25E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.0339 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 60.6939 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.212 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.115 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): 5.68E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.1 Log Koc: 2.146 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 = 0.630 (BCF = 4.261) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 4.13E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 176.1 hours (7.338 days) Half-Life from Model Lake : 2025 hours (84.37 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.475 3.78 1000 Water 35.5 360 1000 Soil 64 720 1000 Sediment 0.0976 3.24e+003 0 Persistence Time: 389 hr
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