Try beta.chemspider
- 1 of 1 defined stereocentres
1-Benzyl 2-(pentafluorophenyl) (2S)-4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CC1=C[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/h2-7,12H,8-9H2,1H3/t12-/m0/s1
FRETWRDPKPRXTA-LBPRGKRZSA-N
CSID:4574586, http://www.chemspider.com/Chemical-Structure.4574586.html (accessed 18:41, May 16, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.88 (Adapted Stein & Brown method) Melting Pt (deg C): 144.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-007 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 0.12 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.930E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -7.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.551 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) : -0.1479 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5080 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): 0.000892 Pa (6.69E-006 mm Hg) Log Koa (Koawin est ): 12.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00336 Octanol/air (Koa) model: 0.873 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.108 Mackay model : 0.212 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.7549 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.202 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.16 (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 = 3.120 (BCF = 1318) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 6.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.93E+006 hours (8.043E+004 days) Half-Life from Model Lake : 2.106E+007 hours (8.774E+005 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.000841 0.505 1000 Water 3.28 4.32e+003 1000 Soil 82.2 8.64e+003 1000 Sediment 14.6 3.89e+004 0 Persistence Time: 8.26e+003 hr
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