Try beta.chemspider
- 1 of 1 defined stereocentres
N~2~-[2-(3,4-Dihydroxyphenyl)ethyl]-L-glutamine
c1cc(c(cc1CCN[C@@H](CCC(=O)N)C(=O)O)O)O
InChI=1S/C13H18N2O5/c14-12(18)4-2-9(13(19)20)15-6-5-8-1-3-10(16)11(17)7-8/h1,3,7,9,15-17H,2,4-6H2,(H2,14,18)(H,19,20)/t9-/m0/s1
BRFMSFVCMXMBKH-VIFPVBQESA-N
CSID:168352, http://www.chemspider.com/Chemical-Structure.168352.html (accessed 18:39, Apr 25, 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) = -3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.31 (Adapted Stein & Brown method) Melting Pt (deg C): 315.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.81E-015 (Modified Grain method) Subcooled liquid VP: 1.25E-011 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): 9203 log Kow used: -3.01 (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: Aliphatic Amines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.749E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.01 (KowWin est) Log Kaw used: -22.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3361 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9481 (weeks ) Biowin4 (Primary Survey Model) : 4.0856 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4084 Biowin6 (MITI Non-Linear Model): 0.1844 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2978 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): 1.67E-009 Pa (1.25E-011 mm Hg) Log Koa (Koawin est ): 19.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+003 Octanol/air (Koa) model: 7.66E+006 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 = 156.6298 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.819 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 644.3 Log Koc: 2.809 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: -3.01 (estimated) Volatilization from Water: Henry LC: 7.67E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.283E+021 hours (5.344E+019 days) Half-Life from Model Lake : 1.399E+022 hours (5.83E+020 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 3.22e-012 1.64 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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