Try beta.chemspider
- 1 of 1 defined stereocentres
2-Carbamoyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-phenylalanine
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccccc1C(=O)N
InChI=1S/C15H20N2O5/c1-15(2,3)22-14(21)17-11(13(19)20)8-9-6-4-5-7-10(9)12(16)18/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,21)(H,19,20)/t11-/m1/s1
FMPVOXUPJFIODB-LLVKDONJSA-N
CSID:5486681, http://www.chemspider.com/Chemical-Structure.5486681.html (accessed 06:10, Apr 27, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.89 (Adapted Stein & Brown method) Melting Pt (deg C): 208.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-010 (Modified Grain method) Subcooled liquid VP: 4.66E-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): 2730 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.876E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -13.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8339 Biowin2 (Non-Linear Model) : 0.8615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4945 (weeks-months) Biowin4 (Primary Survey Model) : 3.9655 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0545 Biowin6 (MITI Non-Linear Model): 0.0383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7873 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): 6.21E-006 Pa (4.66E-008 mm Hg) Log Koa (Koawin est ): 13.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.483 Octanol/air (Koa) model: 14.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7098 E-12 cm3/molecule-sec Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.194 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.06 Log Koc: 1.892 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.71 (estimated) Volatilization from Water: Henry LC: 2.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.872E+011 hours (2.03E+010 days) Half-Life from Model Lake : 5.315E+012 hours (2.215E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.67e-007 10.4 1000 Water 43.2 900 1000 Soil 56.7 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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