Try beta.chemspider
- 1 of 1 defined stereocentres
2-[(4-Carbamoylphenyl)amino]-2-oxoethyl N-carbamoyl-L-alaninate
C[C@@H](C(=O)OCC(=O)Nc1ccc(cc1)C(=O)N)NC(=O)N
InChI=1S/C13H16N4O5/c1-7(16-13(15)21)12(20)22-6-10(18)17-9-4-2-8(3-5-9)11(14)19/h2-5,7H,6H2,1H3,(H2,14,19)(H,17,18)(H3,15,16,21)/t7-/m0/s1
IJTJYKXGDZXOBI-ZETCQYMHSA-N
CSID:1895574, http://www.chemspider.com/Chemical-Structure.1895574.html (accessed 00:17, Jul 6, 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) = -1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.83 (Adapted Stein & Brown method) Melting Pt (deg C): 251.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-013 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 4854 log Kow used: -1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.950E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.12 (KowWin est) Log Kaw used: -21.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1953 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5497 (weeks-months) Biowin4 (Primary Survey Model) : 4.0428 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4240 Biowin6 (MITI Non-Linear Model): 0.2097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7290 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): 2.75E-008 Pa (2.06E-010 mm Hg) Log Koa (Koawin est ): 20.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 109 Octanol/air (Koa) model: 3.71E+007 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 = 19.0726 E-12 cm3/molecule-sec Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.730 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.074E-001 L/mol-sec Kb Half-Life at pH 8: 74.659 days Kb Half-Life at pH 7: 2.044 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.12 (estimated) Volatilization from Water: Henry LC: 1.23E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.358E+019 hours (3.482E+018 days) Half-Life from Model Lake : 9.118E+020 hours (3.799E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.26e-012 13.5 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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