Try beta.chemspider
- 1 of 1 defined stereocentres
N~2~-[2-(4-Hydroxyphenyl)ethyl]-L-glutamine
c1cc(ccc1CCN[C@@H](CCC(=O)N)C(=O)O)O
InChI=1S/C13H18N2O4/c14-12(17)6-5-11(13(18)19)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,15-16H,5-8H2,(H2,14,17)(H,18,19)/t11-/m0/s1
HSYMWRKZTLQPMR-NSHDSACASA-N
CSID:113702, http://www.chemspider.com/Chemical-Structure.113702.html (accessed 02:30, May 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) = -2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.48 (Adapted Stein & Brown method) Melting Pt (deg C): 310.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-013 (Modified Grain method) Subcooled liquid VP: 9.13E-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): 4415 log Kow used: -2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6552e+005 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 : 7.37E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.595E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.53 (KowWin est) Log Kaw used: -18.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2279 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9270 (weeks ) Biowin4 (Primary Survey Model) : 4.0690 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4000 Biowin6 (MITI Non-Linear Model): 0.1989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1216 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): 1.22E-007 Pa (9.13E-010 mm Hg) Log Koa (Koawin est ): 15.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.6 Octanol/air (Koa) model: 2.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.0818 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.916 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389.7 Log Koc: 2.591 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: -2.53 (estimated) Volatilization from Water: Henry LC: 7.37E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.296E+017 hours (5.402E+015 days) Half-Life from Model Lake : 1.414E+018 hours (5.893E+016 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 4.09e-010 1.83 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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