Try beta.chemspider
Diethyl 4,4-difluoroheptanedioate
CCOC(=O)CCC(CCC(=O)OCC)(F)F
InChI=1S/C11H18F2O4/c1-3-16-9(14)5-7-11(12,13)8-6-10(15)17-4-2/h3-8H2,1-2H3
XUOBBVMKXUPPEW-UHFFFAOYSA-N
CSID:8439674, http://www.chemspider.com/Chemical-Structure.8439674.html (accessed 07:39, Jul 6, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.80 (Adapted Stein & Brown method) Melting Pt (deg C): -40.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.079 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 32.59 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.05E-006 atm-m3/mole Group Method: 2.34E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.046E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -3.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7919 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7100 (weeks-months) Biowin4 (Primary Survey Model) : 3.7883 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0488 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8424 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): 9.93 Pa (0.0745 mm Hg) Log Koa (Koawin est ): 6.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E-007 Octanol/air (Koa) model: 1.45E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.09E-005 Mackay model : 2.42E-005 Octanol/air (Koa) model: 0.000116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0770 E-12 cm3/molecule-sec Half-Life = 2.624 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.482 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.75E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 162.6 Log Koc: 2.211 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.253E-001 L/mol-sec Kb Half-Life at pH 8: 64.011 days Kb Half-Life at pH 7: 1.753 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.868 (BCF = 73.82) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 2.34E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 399 hours (16.63 days) Half-Life from Model Lake : 4486 hours (186.9 days) Removal In Wastewater Treatment: Total removal: 9.99 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.71 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.37 63 1000 Water 17.9 900 1000 Soil 79.8 1.8e+003 1000 Sediment 0.889 8.1e+003 0 Persistence Time: 1.1e+003 hr
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