Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-2-({[({N-[(Benzyloxy)carbonyl]-L-alanyl}amino)methyl](hydroxy)phosphoryl}oxy)-3-phenylpropanoic acid
C[C@@H](C(=O)NCP(=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2
InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
ICACWKLCNCPHAM-YJBOKZPZSA-N
CSID:20572582, http://www.chemspider.com/Chemical-Structure.20572582.html (accessed 16:15, May 23, 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-010 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): 490.6 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.217E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -20.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1997 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4057 (weeks-months) Biowin4 (Primary Survey Model) : 3.9036 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4859 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5774 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 21.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 5.89E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1423 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.35 Log Koc: 1.970 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.46 (estimated) Volatilization from Water: Henry LC: 2.94E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.292E+019 hours (1.788E+018 days) Half-Life from Model Lake : 4.682E+020 hours (1.951E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 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 4.6e-013 3.37 1000 Water 44.6 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 998 hr
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