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- Double-bond stereo
(2E)-4-Bromo-2-butenoic acid
C(/C=C/C(=O)O)Br
InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+
DOTGZROJTAUYFQ-OWOJBTEDSA-N
CSID:4941048, http://www.chemspider.com/Chemical-Structure.4941048.html (accessed 20:09, Apr 24, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.98 (Adapted Stein & Brown method) Melting Pt (deg C): 42.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0362 (Modified Grain method) Subcooled liquid VP: 0.0517 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): 1.53e+004 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3e+004 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12481 mg/L Wat Sol (Exper. database match) = 30000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.136E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -5.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6955 Biowin2 (Non-Linear Model) : 0.0417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2281 (weeks ) Biowin4 (Primary Survey Model) : 4.0307 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5610 Biowin6 (MITI Non-Linear Model): 0.2364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2609 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): 6.89 Pa (0.0517 mm Hg) Log Koa (Koawin est ): 6.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E-007 Octanol/air (Koa) model: 1.82E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.57E-005 Mackay model : 3.48E-005 Octanol/air (Koa) model: 0.000146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7839 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 17.8055 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 8.132 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 7.209 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.078750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.157500 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.552 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.276 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.53E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.084 Log Koc: 0.611 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: 1.20 (estimated) Volatilization from Water: Henry LC: 5.22E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.441E+004 hours (600.3 days) Half-Life from Model Lake : 1.573E+005 hours (6554 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.689 15.5 1000 Water 36.3 360 1000 Soil 62.9 720 1000 Sediment 0.0764 3.24e+003 0 Persistence Time: 489 hr
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