ChemSpider 2D Image | D-DOPA | C9H11NO4

D-DOPA

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID83260
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

227-343-0 [EINECS]
3- hydroxy D- Tyrosine
3-(3,4-Dihydroxyphenyl)-D-alanine
3,4-dihydroxy-D-phenylalanine
3-Hydroxytyrosin [German] [ACD/IUPAC Name]
3-Hydroxytyrosine [ACD/IUPAC Name]
3-Hydroxytyrosine [French] [ACD/IUPAC Name]
5796-17-8 [RN]
Alanine, 3- (3,4-dihydroxyphenyl)-, D-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8T862R29FY [DBID]
37840_FLUKA [DBID]
D9378_SIGMA [DBID]
NSC 118368 [DBID]
ZINC01506908 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 448.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 225.0±28.7 °C
    Index of Refraction: 1.655
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -0.22
    ACD/LogD (pH 5.5): -2.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 80.2±3.0 dyne/cm
    Molar Volume: 134.3±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) =  -2.24
        Log Kow (Exper. database match) =  -2.39
           Exper. Ref:  Sangster (1993)
        Log Kow (Exper. database match) =  -2.74
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  419.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  295.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.56E-010  (Modified Grain method)
        MP  (exp database):  270 dec deg C
        Subcooled liquid VP: 1.26E-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):  3.201e+005
           log Kow used: -2.74 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  5000 mg/L (20 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
         Water Sol (Exper. database match) =  3600 mg/L ( deg C)
            Exper. Ref:  MERCK INDEX (1996)
         Water Sol (Exper. database match) =  5000 mg/L (20 deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.935e+005 mg/L
        Wat Sol (Exper. database match) =  5000.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
        Wat Sol (Exper. database match) =  3600.00
           Exper. Ref:  MERCK INDEX (1996)
        Wat Sol (Exper. database match) =  5000.00
           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 :   1.30E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.075E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.74  (exp database)
      Log Kaw used:  -16.275  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.535
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1665
       Biowin2 (Non-Linear Model)     :   0.9873
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1904  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0029  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3867
       Biowin6 (MITI Non-Linear Model):   0.2308
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7877
     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):  1.68E-005 Pa (1.26E-007 mm Hg)
      Log Koa (Koawin est  ): 13.535
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.179 
           Octanol/air (Koa) model:  8.41 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.866 
           Mackay model           :  0.935 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  96.6037 E-12 cm3/molecule-sec
          Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.329 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  160.6
          Log Koc:  2.206 
    
     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: -2.74 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.324E+014  hours   (2.635E+013 days)
        Half-Life from Model Lake : 6.899E+015  hours   (2.875E+014 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       2.6e-010        2.66         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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