Try beta.chemspider
2-Methyl-2-propanyl prolinate
CC(C)(C)OC(=O)C1CCCN1
InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3
XJJBXZIKXFOMLP-UHFFFAOYSA-N
CSID:92939, http://www.chemspider.com/Chemical-Structure.92939.html (accessed 12:20, Jul 1, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.06 (Adapted Stein & Brown method) Melting Pt (deg C): 39.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.057 (Modified Grain method) Subcooled liquid VP: 0.0773 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): 3.071e+004 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3555e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.182E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -4.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8101 Biowin2 (Non-Linear Model) : 0.9828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7733 (weeks ) Biowin4 (Primary Survey Model) : 3.7195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7202 Biowin6 (MITI Non-Linear Model): 0.6859 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2917 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 10.3 Pa (0.0773 mm Hg) Log Koa (Koawin est ): 5.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E-007 Octanol/air (Koa) model: 1.41E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.05E-005 Mackay model : 2.33E-005 Octanol/air (Koa) model: 1.13E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.5511 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.677 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.69E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.56 Log Koc: 1.985 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.253E-004 L/mol-sec Kb Half-Life at pH 8: 35.123 years Kb Half-Life at pH 7: 351.230 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.475 (BCF = 2.988) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 1.44E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 533.4 hours (22.22 days) Half-Life from Model Lake : 5928 hours (247 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.427 3.35 1000 Water 38.2 360 1000 Soil 61.3 720 1000 Sediment 0.0921 3.24e+003 0 Persistence Time: 380 hr
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