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1-[(Benzyloxy)carbonyl]-5-oxoproline
c1ccc(cc1)COC(=O)N2C(CCC2=O)C(=O)O
InChI=1S/C13H13NO5/c15-11-7-6-10(12(16)17)14(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)
VHSFUGXCSGOKJX-UHFFFAOYSA-N
CSID:89385, http://www.chemspider.com/Chemical-Structure.89385.html (accessed 04:09, Jun 5, 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): 456.07 (Adapted Stein & Brown method) Melting Pt (deg C): 192.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.13E-009 (Modified Grain method) Subcooled liquid VP: 3.47E-007 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): 987.9 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3505.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.149E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -9.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8230 Biowin2 (Non-Linear Model) : 0.8472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0040 (weeks ) Biowin4 (Primary Survey Model) : 3.8584 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1474 Biowin6 (MITI Non-Linear Model): 0.0423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5560 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): 4.63E-005 Pa (3.47E-007 mm Hg) Log Koa (Koawin est ): 11.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0648 Octanol/air (Koa) model: 0.065 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.701 Mackay model : 0.838 Octanol/air (Koa) model: 0.839 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.6632 E-12 cm3/molecule-sec Half-Life = 0.518 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.212 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.77 Log Koc: 1.746 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.468E-017 L/mol-sec Kb Half-Life at pH 8: 4.017E+014 years Kb Half-Life at pH 7: 4.017E+015 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 3.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.035E+008 hours (1.265E+007 days) Half-Life from Model Lake : 3.311E+009 hours (1.38E+008 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.000278 12.4 1000 Water 28.7 360 1000 Soil 71.2 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 655 hr
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