Try beta.chemspider
- 1 of 1 defined stereocentres
2-{2-[(2,4-Dichlorophenyl)amino]-2-oxoethyl} 1-(2-methyl-2-propanyl) (2S)-1,2-pyrrolidinedicarboxylate
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)Nc2ccc(cc2Cl)Cl
InChI=1S/C18H22Cl2N2O5/c1-18(2,3)27-17(25)22-8-4-5-14(22)16(24)26-10-15(23)21-13-7-6-11(19)9-12(13)20/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,21,23)/t14-/m0/s1
IYKXAEVXRDWXCY-AWEZNQCLSA-N
CSID:10082963, http://www.chemspider.com/Chemical-Structure.10082963.html (accessed 05:24, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.02 (Adapted Stein & Brown method) Melting Pt (deg C): 213.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-010 (Modified Grain method) Subcooled liquid VP: 2.59E-008 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): 0.8198 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.728E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -9.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4640 Biowin2 (Non-Linear Model) : 0.2909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6910 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1245 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5183 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): 3.45E-006 Pa (2.59E-008 mm Hg) Log Koa (Koawin est ): 13.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.869 Octanol/air (Koa) model: 8.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2548 E-12 cm3/molecule-sec Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.896 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1360 Log Koc: 3.134 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.029E-003 L/mol-sec Kb Half-Life at pH 8: 5.451 years Kb Half-Life at pH 7: 54.512 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.424 (BCF = 265.5) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 8.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.407E+008 hours (5.863E+006 days) Half-Life from Model Lake : 1.535E+009 hours (6.396E+007 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000691 15.8 1000 Water 4 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.01 3.89e+004 0 Persistence Time: 8.13e+003 hr
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