Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (3R)-3-cyano-1-pyrrolidinecarboxylate
CC(C)(C)OC(=O)N1CC[C@H](C1)C#N
InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-5,7H2,1-3H3/t8-/m0/s1
VDDMCMFPUSCJNA-QMMMGPOBSA-N
CSID:5381321, http://www.chemspider.com/Chemical-Structure.5381321.html (accessed 14:54, May 21, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.48 (Adapted Stein & Brown method) Melting Pt (deg C): 77.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00108 (Modified Grain method) Subcooled liquid VP: 0.00341 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): 1188 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.347E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -8.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8567 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4243 (weeks-months) Biowin4 (Primary Survey Model) : 3.5396 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2969 Biowin6 (MITI Non-Linear Model): 0.1901 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0575 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): 0.455 Pa (0.00341 mm Hg) Log Koa (Koawin est ): 9.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6E-006 Octanol/air (Koa) model: 0.00148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000238 Mackay model : 0.000528 Octanol/air (Koa) model: 0.106 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7918 E-12 cm3/molecule-sec Half-Life = 0.836 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.034 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000383 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.1 Log Koc: 2.042 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 = 0.490 (BCF = 3.092) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 1.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.696E+006 hours (2.373E+005 days) Half-Life from Model Lake : 6.214E+007 hours (2.589E+006 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.00162 20.1 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight