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Ethyl 2,2-difluoro-4-pentenoate
CCOC(=O)C(CC=C)(F)F
InChI=1S/C7H10F2O2/c1-3-5-7(8,9)6(10)11-4-2/h3H,1,4-5H2,2H3
YWORETBGSIWDRB-UHFFFAOYSA-N
CSID:13731049, http://www.chemspider.com/Chemical-Structure.13731049.html (accessed 12:58, May 11, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 128.59 (Adapted Stein & Brown method) Melting Pt (deg C): -49.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10.7 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 339.5 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 271.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.807E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -1.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6596 Biowin2 (Non-Linear Model) : 0.9541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7645 (weeks ) Biowin4 (Primary Survey Model) : 3.6864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7877 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4255 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): 1.32E+003 Pa (9.88 mm Hg) Log Koa (Koawin est ): 3.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E-009 Octanol/air (Koa) model: 1.79E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.23E-008 Mackay model : 1.82E-007 Octanol/air (Koa) model: 1.43E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.2313 E-12 cm3/molecule-sec Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.713 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1.32E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.98 Log Koc: 1.996 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.644E+003 L/mol-sec Kb Half-Life at pH 8: 7.028 minutes Kb Half-Life at pH 7: 1.171 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.361 (BCF = 22.94) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 0.00161 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.773 hours Half-Life from Model Lake : 126.8 hours (5.282 days) Removal In Wastewater Treatment: Total removal: 41.42 percent Total biodegradation: 0.07 percent Total sludge adsorption: 2.72 percent Total to Air: 38.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.71 6.68 1000 Water 30.9 360 1000 Soil 66.1 720 1000 Sediment 0.29 3.24e+003 0 Persistence Time: 217 hr
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