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- Double-bond stereo
Dimethyl 1-(bromoacetyl)-3-[(1E)-1-propen-1-yl]-1,2-cyclopropanedicarboxylate
O=C(OC)C1C(C(=O)CBr)(C(=O)OC)C1/C=C/C
InChI=1S/C12H15BrO5/c1-4-5-7-9(10(15)17-2)12(7,8(14)6-13)11(16)18-3/h4-5,7,9H,6H2,1-3H3/b5-4+
QJMDERXDUILECZ-SNAWJCMRSA-N
CSID:9028342, http://www.chemspider.com/Chemical-Structure.9028342.html (accessed 23:09, Apr 25, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.36 (Adapted Stein & Brown method) Melting Pt (deg C): 53.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000223 (Modified Grain method) Subcooled liquid VP: 0.000405 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): 1179 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3373.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.943E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -8.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7207 Biowin2 (Non-Linear Model) : 0.5041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5687 (weeks-months) Biowin4 (Primary Survey Model) : 3.7049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8201 Biowin6 (MITI Non-Linear Model): 0.3029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5319 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): 0.054 Pa (0.000405 mm Hg) Log Koa (Koawin est ): 9.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.56E-005 Octanol/air (Koa) model: 0.00133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.002 Mackay model : 0.00442 Octanol/air (Koa) model: 0.0962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4112 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.0112 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.236 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.974 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.29 Log Koc: 1.285 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.542E-002 L/mol-sec Kb Half-Life at pH 8: 315.538 days Kb Half-Life at pH 7: 8.639 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -1.534 (BCF = 0.02924) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 5.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.019E+007 hours (8.413E+005 days) Half-Life from Model Lake : 2.203E+008 hours (9.178E+006 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00066 1.44 1000 Water 40 900 1000 Soil 59.9 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.06e+003 hr
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