- 1 of 1 defined stereocentres
4-Amino-3-hydroxy-L-phenylalanine
c1cc(c(cc1C[C@@H](C(=O)O)N)O)N
InChI=1S/C9H12N2O3/c10-6-2-1-5(4-8(6)12)3-7(11)9(13)14/h1-2,4,7,12H,3,10-11H2,(H,13,14)/t7-/m0/s1
XHWPXBNFKWLGJH-ZETCQYMHSA-N
CSID:112411, http://www.chemspider.com/Chemical-Structure.112411.html (accessed 00:10, Sep 30, 2023)
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) = -2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.86 (Adapted Stein & Brown method) Melting Pt (deg C): 296.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-010 (Modified Grain method) Subcooled liquid VP: 3.4E-007 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): 7.566e+004 log Kow used: -2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Aromatic Amines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.102E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.68 (KowWin est) Log Kaw used: -15.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8174 Biowin2 (Non-Linear Model) : 0.8255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0012 (weeks ) Biowin4 (Primary Survey Model) : 3.8563 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1677 Biowin6 (MITI Non-Linear Model): 0.0526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4291 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): 4.53E-005 Pa (3.4E-007 mm Hg) Log Koa (Koawin est ): 13.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0662 Octanol/air (Koa) model: 2.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.705 Mackay model : 0.841 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.1276 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.733 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.84 Log Koc: 1.429 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: -2.68 (estimated) Volatilization from Water: Henry LC: 4.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.851E+014 hours (7.714E+012 days) Half-Life from Model Lake : 2.02E+015 hours (8.415E+013 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 7.08e-010 1.47 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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