- Double-bond stereo
(2E)-3-(2-Furyl)acryloyl chloride
C1=COC(=C1)/C=C/C(=O)Cl
InChI=1S/C7H5ClO2/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3+
IMRILMSKMWAKCC-ONEGZZNKSA-N
CSID:9096010, http://www.chemspider.com/Chemical-Structure.9096010.html (accessed 11:35, Apr 18, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 211.11 (Adapted Stein & Brown method) Melting Pt (deg C): 17.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.206 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7106 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2275.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.972E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -3.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6730 Biowin2 (Non-Linear Model) : 0.6868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8532 (weeks ) Biowin4 (Primary Survey Model) : 3.6218 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2834 Biowin6 (MITI Non-Linear Model): 0.1712 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4027 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): 25.3 Pa (0.19 mm Hg) Log Koa (Koawin est ): 4.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-007 Octanol/air (Koa) model: 5.66E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.28E-006 Mackay model : 9.47E-006 Octanol/air (Koa) model: 4.53E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.8163 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 60.4763 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.220 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.122 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): 6.88E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.16 Log Koc: 1.969 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 = 0.201 (BCF = 1.588) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 1.57E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 47.94 hours (1.997 days) Half-Life from Model Lake : 627.9 hours (26.16 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.626 3.8 1000 Water 42.9 360 1000 Soil 56.4 720 1000 Sediment 0.0895 3.24e+003 0 Persistence Time: 333 hr
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