Try beta.chemspider
- 1 of 1 defined stereocentres
1-Benzyl 2-(pentafluorophenyl) (2S)-4-methylene-1,2-pyrrolidinedicarboxylate
C=C1C[C@H](N(C1)C(=O)OCc2ccccc2)C(=O)Oc3c(c(c(c(c3F)F)F)F)F
InChI=1S/C20H14F5NO4/c1-10-7-12(26(8-10)20(28)29-9-11-5-3-2-4-6-11)19(27)30-18-16(24)14(22)13(21)15(23)17(18)25/h2-6,12H,1,7-9H2/t12-/m0/s1
XYCACKZUZOTDIK-LBPRGKRZSA-N
CSID:4574543, http://www.chemspider.com/Chemical-Structure.4574543.html (accessed 13:48, Apr 29, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.47 (Adapted Stein & Brown method) Melting Pt (deg C): 143.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-007 (Modified Grain method) Subcooled liquid VP: 8.1E-006 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): 0.1028 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.828E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -7.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.1240 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.3356 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1223 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3940 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): 0.00108 Pa (8.1E-006 mm Hg) Log Koa (Koawin est ): 12.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00278 Octanol/air (Koa) model: 1.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0912 Mackay model : 0.182 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5181 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.770 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): 0.137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.91E+005 Log Koc: 5.592 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.975E+000 L/mol-sec Kb Half-Life at pH 8: 2.018 days Kb Half-Life at pH 7: 20.183 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.180 (BCF = 1515) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 5.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.279E+006 hours (9.497E+004 days) Half-Life from Model Lake : 2.487E+007 hours (1.036E+006 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.000817 3.07 1000 Water 2.88 4.32e+003 1000 Soil 81.8 8.64e+003 1000 Sediment 15.3 3.89e+004 0 Persistence Time: 9.36e+003 hr
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