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- 1 of 1 defined stereocentres
1-[(Benzyloxy)carbonyl]-L-prolylglycine
O=C(NCC(=O)O)[C@H]2N(C(=O)OCc1ccccc1)CCC2
InChI=1S/C15H18N2O5/c18-13(19)9-16-14(20)12-7-4-8-17(12)15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,20)(H,18,19)/t12-/m0/s1
OJJIMQSJQYRZLT-LBPRGKRZSA-N
CSID:9624465, http://www.chemspider.com/Chemical-Structure.9624465.html (accessed 18:38, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.84 (Adapted Stein & Brown method) Melting Pt (deg C): 213.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-010 (Modified Grain method) Subcooled liquid VP: 2.47E-008 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): 1534 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.411E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -12.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0922 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8079 (weeks ) Biowin4 (Primary Survey Model) : 4.1953 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1716 Biowin6 (MITI Non-Linear Model): 0.0838 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1059 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): 3.29E-006 Pa (2.47E-008 mm Hg) Log Koa (Koawin est ): 13.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.911 Octanol/air (Koa) model: 3.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.986 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7968 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.308 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 193.5 Log Koc: 2.287 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.009E-016 L/mol-sec Kb Half-Life at pH 8: 1.093E+014 years Kb Half-Life at pH 7: 1.093E+015 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 1.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.48E+010 hours (2.283E+009 days) Half-Life from Model Lake : 5.978E+011 hours (2.491E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.15e-005 6.62 1000 Water 34.5 360 1000 Soil 65.4 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 610 hr
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