Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CC(C)(C)OC(=O)N1CC=C[C@H]1C(=O)O
InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/t7-/m0/s1
BMIGSRMSSCUMAZ-ZETCQYMHSA-N
CSID:599859, http://www.chemspider.com/Chemical-Structure.599859.html (accessed 10:00, May 4, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.31 (Adapted Stein & Brown method) Melting Pt (deg C): 110.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.11E-005 (Modified Grain method) Subcooled liquid VP: 0.000625 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): 4292 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.955E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -8.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6143 Biowin2 (Non-Linear Model) : 0.4775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8337 (weeks ) Biowin4 (Primary Survey Model) : 3.9659 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3288 Biowin6 (MITI Non-Linear Model): 0.1892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2223 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): 0.0833 Pa (0.000625 mm Hg) Log Koa (Koawin est ): 10.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.6E-005 Octanol/air (Koa) model: 0.00481 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0013 Mackay model : 0.00287 Octanol/air (Koa) model: 0.278 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.5890 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.793 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.00209 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.6 Log Koc: 1.220 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.030E-013 L/mol-sec Kb Half-Life at pH 8: 2.133E+011 years Kb Half-Life at pH 7: 2.133E+012 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 4.53E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+007 hours (7.864E+005 days) Half-Life from Model Lake : 2.059E+008 hours (8.579E+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 0.000932 0.994 1000 Water 28.4 360 1000 Soil 71.5 720 1000 Sediment 0.0698 3.24e+003 0 Persistence Time: 655 hr
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