ChemSpider 2D Image | DL-3-Hydroxykyunrenine | C10H12N2O4

DL-3-Hydroxykyunrenine

  • Molecular FormulaC10H12N2O4
  • Average mass224.213 Da
  • Monoisotopic mass224.079712 Da
  • ChemSpider ID87

More details:






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

DL-3-Hydroxykyunrenine
2147-61-7 [RN]
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid [ACD/IUPAC Name]
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
3-(3-hydroxyanthraniloyl)-Alanine
3-Hydroxy-DL-kynurenine
3-Hydroxykynurenine
Acide 2-amino-4-(2-amino-3-hydroxyphényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, α,2-diamino-3-hydroxy-γ-oxo- [ACD/Index Name]
Kynurenine, 3-hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

27723548JL [DBID]
UNII:27723548JL [DBID]
[484-78-6] [DBID] [RN]
484-78-6,2147-61-7 [DBID]
C02794 [DBID]
C03227 [DBID]
CCRIS 4426 [DBID]
CHEBI:1547 [DBID]
H1771_SIGMA [DBID]
NSC 96400 [DBID]
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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: 519.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 267.9±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): -2.26
    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: 127 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 81.7±3.0 dyne/cm
    Molar Volume: 153.4±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) =  -2.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  461.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  301.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.35E-011  (Modified Grain method)
        Subcooled liquid VP: 4.08E-008 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):  6.01e+004
           log Kow used: -2.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.1747e+005 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 :   7.31E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.644E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.73  (KowWin est)
      Log Kaw used:  -18.525  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.795
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7562
       Biowin2 (Non-Linear Model)     :   0.5316
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9917  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8622  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3072
       Biowin6 (MITI Non-Linear Model):   0.0902
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1850
     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):  5.44E-006 Pa (4.08E-008 mm Hg)
      Log Koa (Koawin est  ): 15.795
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.551 
           Octanol/air (Koa) model:  1.53E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.952 
           Mackay model           :  0.978 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 142.8498 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.899 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.965 (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: -2.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.31E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.199E+017  hours   (4.997E+015 days)
        Half-Life from Model Lake : 1.308E+018  hours   (5.451E+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       8.74e-012       1.8          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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