Try beta.chemspider
- 2 of 2 defined stereocentres
(2S,3S)-2,3-Dihydroxy-4-[(2-methoxyphenyl)amino]-4-oxobutanoic acid
O=C(O)[C@@H](O)[C@H](O)C(=O)Nc1ccccc1OC
InChI=1S/C11H13NO6/c1-18-7-5-3-2-4-6(7)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9-/m0/s1
QHYRRCJBXXMTAX-IUCAKERBSA-N
CSID:9398653, http://www.chemspider.com/Chemical-Structure.9398653.html (accessed 19:23, Apr 26, 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) = -0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.05 (Adapted Stein & Brown method) Melting Pt (deg C): 207.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-012 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 1.059e+005 log Kow used: -0.80 (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 : 8.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.915E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.80 (KowWin est) Log Kaw used: -11.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3582 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2074 (weeks ) Biowin4 (Primary Survey Model) : 4.4065 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7101 Biowin6 (MITI Non-Linear Model): 0.6920 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1055 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.77E-008 Pa (1.33E-010 mm Hg) Log Koa (Koawin est ): 10.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 169 Octanol/air (Koa) model: 0.0108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.464 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.0033 E-12 cm3/molecule-sec Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.291 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]: 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: -0.80 (estimated) Volatilization from Water: Henry LC: 8.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.067E+010 hours (4.444E+008 days) Half-Life from Model Lake : 1.164E+011 hours (4.848E+009 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 0.0182 6.58 1000 Water 39.1 360 1000 Soil 60.8 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 571 hr
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