- Double-bond stereo
(2E)-3-Bromo-2-methylacryloyl chloride
Br[C@H]=C(C(Cl)=O)C
InChI=1S/C4H4BrClO/c1-3(2-5)4(6)7/h2H,1H3/b3-2+
LTZQWMUBTQNHKB-NSCUHMNNSA-N
CSID:9140403, http://www.chemspider.com/Chemical-Structure.9140403.html (accessed 17:57, Mar 28, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.02 (Adapted Stein & Brown method) Melting Pt (deg C): -13.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7758 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7340.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.107E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -2.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6140 Biowin2 (Non-Linear Model) : 0.0173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8228 (weeks ) Biowin4 (Primary Survey Model) : 3.6185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2698 Biowin6 (MITI Non-Linear Model): 0.0363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0421 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): 161 Pa (1.21 mm Hg) Log Koa (Koawin est ): 3.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E-008 Octanol/air (Koa) model: 5.21E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.72E-007 Mackay model : 1.49E-006 Octanol/air (Koa) model: 4.17E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0439 E-12 cm3/molecule-sec Half-Life = 1.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.956 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.08E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.03 Log Koc: 1.115 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: 0.98 (estimated) Volatilization from Water: Henry LC: 0.00011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.591 hours Half-Life from Model Lake : 207.3 hours (8.637 days) Removal In Wastewater Treatment: Total removal: 7.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.71 percent Total to Air: 5.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.43 26.9 1000 Water 45.6 360 1000 Soil 47.8 720 1000 Sediment 0.0911 3.24e+003 0 Persistence Time: 244 hr
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