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Ethyl 2,3-dibromo-3-methylbutanoate
BrC(C(=O)OCC)C(Br)(C)C
InChI=1S/C7H12Br2O2/c1-4-11-6(10)5(8)7(2,3)9/h5H,4H2,1-3H3
FFXKUQBPFKDRPE-UHFFFAOYSA-N
CSID:9208686, http://www.chemspider.com/Chemical-Structure.9208686.html (accessed 11:18, Aug 1, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 245.65 (Adapted Stein & Brown method) Melting Pt (deg C): 37.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0258 (Modified Grain method) Subcooled liquid VP: 0.0333 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): 54.15 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 346.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.805E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -3.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5084 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5488 (weeks-months) Biowin4 (Primary Survey Model) : 3.5785 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4602 Biowin6 (MITI Non-Linear Model): 0.0249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0133 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): 4.44 Pa (0.0333 mm Hg) Log Koa (Koawin est ): 6.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76E-007 Octanol/air (Koa) model: 5.74E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.44E-005 Mackay model : 5.41E-005 Octanol/air (Koa) model: 4.59E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5417 E-12 cm3/molecule-sec Half-Life = 6.938 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 83.255 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.92E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.38 Log Koc: 1.916 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.748E+000 L/mol-sec Kb Half-Life at pH 8: 2.919 days Kb Half-Life at pH 7: 29.193 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.487 (BCF = 30.67) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 7.23E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 139.2 hours (5.798 days) Half-Life from Model Lake : 1660 hours (69.18 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.41 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.32 167 1000 Water 19.8 900 1000 Soil 77.5 1.8e+003 1000 Sediment 0.319 8.1e+003 0 Persistence Time: 1.02e+003 hr
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