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N-[2-Benzyl-4-(hydroxyamino)-4-oxobutanoyl]glycine
c1ccc(cc1)CC(CC(=O)NO)C(=O)NCC(=O)O
InChI=1S/C13H16N2O5/c16-11(15-20)7-10(13(19)14-8-12(17)18)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H,14,19)(H,15,16)(H,17,18)
BJIUVEHHZIJOGS-UHFFFAOYSA-N
CSID:111104, http://www.chemspider.com/Chemical-Structure.111104.html (accessed 20:17, Apr 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) = -0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.02 (Adapted Stein & Brown method) Melting Pt (deg C): 248.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-015 (Modified Grain method) Subcooled liquid VP: 8.32E-013 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): 2194 log Kow used: -0.52 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.278E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.52 (KowWin est) Log Kaw used: -16.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0797 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8373 (weeks ) Biowin4 (Primary Survey Model) : 3.9707 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2196 Biowin6 (MITI Non-Linear Model): 0.0903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0396 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): 1.11E-010 Pa (8.32E-013 mm Hg) Log Koa (Koawin est ): 16.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E+004 Octanol/air (Koa) model: 7.26E+003 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 = 32.5913 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.938 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 : 154.8 Log Koc: 2.190 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.52 (estimated) Volatilization from Water: Henry LC: 2.5E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.921E+015 hours (1.634E+014 days) Half-Life from Model Lake : 4.277E+016 hours (1.782E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.05e-005 7.88 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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