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- Double-bond stereo
(2E)-3-(1,3-Benzodioxol-5-yl)acryloyl chloride
c1cc2c(cc1/C=C/C(=O)Cl)OCO2
InChI=1S/C10H7ClO3/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-2+
WBJQTHIVYWAEDD-DUXPYHPUSA-N
CSID:13543089, http://www.chemspider.com/Chemical-Structure.13543089.html (accessed 07:01, May 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.52 (Adapted Stein & Brown method) Melting Pt (deg C): 87.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000328 (Modified Grain method) Subcooled liquid VP: 0.00131 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): 990.4 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.842 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 : 1.82E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.178E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -6.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9111 Biowin2 (Non-Linear Model) : 0.9892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6175 (weeks-months) Biowin4 (Primary Survey Model) : 3.6981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5328 Biowin6 (MITI Non-Linear Model): 0.4365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6388 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): 0.175 Pa (0.00131 mm Hg) Log Koa (Koawin est ): 7.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E-005 Octanol/air (Koa) model: 2.39E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00062 Mackay model : 0.00137 Octanol/air (Koa) model: 0.00191 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.4158 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 42.0758 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.050 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): 0.000996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.52 Log Koc: 1.729 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 = 0.734 (BCF = 5.42) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 1.82E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.669E+004 hours (1945 days) Half-Life from Model Lake : 5.094E+005 hours (2.123E+004 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.116 5.22 1000 Water 28.6 900 1000 Soil 71.1 1.8e+003 1000 Sediment 0.0951 8.1e+003 0 Persistence Time: 1.06e+003 hr
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