- Double-bond stereo
- 1 of 1 defined stereocentres
(2E)-2-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-3-phenylacrylic acid
c1ccc(cc1)C[C@@H](C(=O)N/C(=C/c2ccccc2)/C(=O)O)NC(=O)OCc3ccccc3
InChI=1S/C26H24N2O5/c29-24(27-23(25(30)31)17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)28-26(32)33-18-21-14-8-3-9-15-21/h1-15,17,22H,16,18H2,(H,27,29)(H,28,32)(H,30,31)/b23-17+/t22-/m0/s1
JVIRDARUIJAPCB-HFGSDPQMSA-N
CSID:4947617, http://www.chemspider.com/Chemical-Structure.4947617.html (accessed 05:25, Apr 19, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.98 (Adapted Stein & Brown method) Melting Pt (deg C): 285.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-015 (Modified Grain method) Subcooled liquid VP: 2.48E-012 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): 0.652 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.897E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -14.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3373 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4718 (weeks-months) Biowin4 (Primary Survey Model) : 3.9372 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3785 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6904 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): 3.31E-010 Pa (2.48E-012 mm Hg) Log Koa (Koawin est ): 18.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+003 Octanol/air (Koa) model: 9.64E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0405 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.138 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.992E+005 Log Koc: 5.299 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: 3.97 (estimated) Volatilization from Water: Henry LC: 5.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.125E+013 hours (8.852E+011 days) Half-Life from Model Lake : 2.318E+014 hours (9.657E+012 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.00031 3.22 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.42 8.1e+003 0 Persistence Time: 1.88e+003 hr
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