ChemSpider 2D Image | beta-Hydroxy-4-nitrophenylalanine | C9H10N2O5

β-Hydroxy-4-nitrophenylalanine

  • Molecular FormulaC9H10N2O5
  • Average mass226.186 Da
  • Monoisotopic mass226.058975 Da
  • ChemSpider ID4407452

More details:

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

Phenylalanine, β-hydroxy-4-nitro- [ACD/Index Name]
β-Hydroxy-4-nitrophenylalanin [German] [ACD/IUPAC Name]
β-Hydroxy-4-nitrophenylalanine [ACD/IUPAC Name]
β-Hydroxy-4-nitrophénylalanine [French] [ACD/IUPAC Name]
(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoic acid
10098-38-1 [RN]
2-amino-3-hydroxy-3-(4-nitrophenyl)propanoic acid
AC1NRCTD
AGN-PC-0JY6D3
AKOS015550154
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 503.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 258.0±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.12
    ACD/LogD (pH 5.5): -2.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 129 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 81.1±3.0 dyne/cm
    Molar Volume: 147.5±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) =  -2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-013  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  5695
       log Kow used: -2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7844.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.796E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.00  (KowWin est)
  Log Kaw used:  -15.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7201
   Biowin2 (Non-Linear Model)     :   0.5397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1997
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6044
 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):  9.45E-008 Pa (7.09E-010 mm Hg)
  Log Koa (Koawin est  ): 13.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.7 
       Octanol/air (Koa) model:  3.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2336 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  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: -2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.061E+013  hours   (2.109E+012 days)
    Half-Life from Model Lake : 5.521E+014  hours   (2.3E+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       1.2e-006        5.43         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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