ChemSpider 2D Image | YP2285000 | C9H11NO3

YP2285000

  • Molecular FormulaC9H11NO3
  • Average mass181.189 Da
  • Monoisotopic mass181.073898 Da
  • ChemSpider ID82607

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(±)-2-Amino-3-(2-hydroxyphenyl)propionic acid
219-134-8 [EINECS]
2370-61-8 [RN]
2-amino-3-(2-hydroxyphenyl)propanoic acid
2-ammonio-3-(2-hydroxyphenyl)propanoate
2-Hydroxyphenylalanin [German] [ACD/IUPAC Name]
2-Hydroxyphenylalanine [ACD/IUPAC Name]
2-Hydroxyphénylalanine [French] [ACD/IUPAC Name]
2-Tyrosine
3-(2-Hydroxyphenyl)-DL-alanine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2805789 [DBID]
RT7V2WZN17 [DBID]
UNII:RT7V2WZN17 [DBID]
93851_FLUKA [DBID]
NCIOpen2_000342 [DBID]
NSC 72345 [DBID]
NSC72345 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 369.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 177.0±25.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): -2.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 135.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -1.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  384.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  248.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
        Subcooled liquid VP: 4.54E-006 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):  5.63e+004
           log Kow used: -1.76 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  2000 mg/L (17 deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  94372 mg/L
        Wat Sol (Exper. database match) =  2000.00
           Exper. Ref:  BEILSTEIN
    
     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 :   1.25E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.072E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.76  (KowWin est)
      Log Kaw used:  -12.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.532
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0583
       Biowin2 (Non-Linear Model)     :   0.9753
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1693  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9863  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3783
       Biowin6 (MITI Non-Linear Model):   0.2478
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6115
     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):  0.000605 Pa (4.54E-006 mm Hg)
      Log Koa (Koawin est  ): 10.532
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00496 
           Octanol/air (Koa) model:  0.00836 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.152 
           Mackay model           :  0.284 
           Octanol/air (Koa) model:  0.401 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  80.0557 E-12 cm3/molecule-sec
          Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.603 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  99.17
          Log Koc:  1.996 
    
     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: -1.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.305E+010  hours   (2.627E+009 days)
        Half-Life from Model Lake : 6.878E+011  hours   (2.866E+010 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       3.91e-007       3.21         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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