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- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (3S)-3-[(chloroacetyl)amino]-1-pyrrolidinecarboxylate
CC(C)(C)OC(=O)N1CCC(C1)NC(=O)CCl
InChI=1S/C11H19ClN2O3/c1-11(2,3)17-10(16)14-5-4-8(7-14)13-9(15)6-12/h8H,4-7H2,1-3H3,(H,13,15)/t8-/m0/s1
YNQPVKUFUAKAJC-QMMMGPOBSA-N
CSID:9120482, http://www.chemspider.com/Chemical-Structure.9120482.html (accessed 09:31, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.54 (Adapted Stein & Brown method) Melting Pt (deg C): 153.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.29E-007 (Modified Grain method) Subcooled liquid VP: 1.49E-005 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): 906.6 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.780E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -8.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6168 Biowin2 (Non-Linear Model) : 0.3549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1323 (months ) Biowin4 (Primary Survey Model) : 3.6137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2046 Biowin6 (MITI Non-Linear Model): 0.0508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6140 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): 0.00199 Pa (1.49E-005 mm Hg) Log Koa (Koawin est ): 10.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00151 Octanol/air (Koa) model: 0.00353 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0517 Mackay model : 0.108 Octanol/air (Koa) model: 0.22 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.6026 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.487 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 371.5 Log Koc: 2.570 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.978E-015 L/mol-sec Kb Half-Life at pH 8: 5.521E+012 years Kb Half-Life at pH 7: 5.521E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.513 (BCF = 3.259) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 6.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.469E+007 hours (6.121E+005 days) Half-Life from Model Lake : 1.603E+008 hours (6.678E+006 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000608 8.98 1000 Water 32.8 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.54e+003 hr
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