- 1 of 1 defined stereocentres
1-(2-Methyl-2-propanyl) 2-(2-{[(2-methyl-2-propanyl)carbamoyl]amino}-2-oxoethyl) (2S)-1,2-pyrrolidinedicarboxylate
O=C(NC(C)(C)C)NC(=O)COC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1
InChI=1S/C17H29N3O6/c1-16(2,3)19-14(23)18-12(21)10-25-13(22)11-8-7-9-20(11)15(24)26-17(4,5)6/h11H,7-10H2,1-6H3,(H2,18,19,21,23)/t11-/m0/s1
WBUJRPNBBDSZBC-NSHDSACASA-N
CSID:5886405, http://www.chemspider.com/Chemical-Structure.5886405.html (accessed 07:02, Mar 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.13 (Adapted Stein & Brown method) Melting Pt (deg C): 222.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-011 (Modified Grain method) Subcooled liquid VP: 7.53E-009 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): 1.583 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.642 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.78E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.769E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -13.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4566 Biowin2 (Non-Linear Model) : 0.3491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0476 (months ) Biowin4 (Primary Survey Model) : 3.4276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1661 Biowin6 (MITI Non-Linear Model): 0.0320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4326 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): 1E-006 Pa (7.53E-009 mm Hg) Log Koa (Koawin est ): 17.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.99 Octanol/air (Koa) model: 7.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6982 E-12 cm3/molecule-sec Half-Life = 0.604 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.252 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280.9 Log Koc: 2.449 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 = 2.422 (BCF = 264.2) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 8.78E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.285E+012 hours (5.355E+010 days) Half-Life from Model Lake : 1.402E+013 hours (5.842E+011 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 7.1e-007 14.5 1000 Water 8.43 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.85 1.3e+004 0 Persistence Time: 2.94e+003 hr
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