ChemSpider 2D Image | 6-Hydroxytryptophan | C11H12N2O3

6-Hydroxytryptophan

  • Molecular FormulaC11H12N2O3
  • Average mass220.225 Da
  • Monoisotopic mass220.084793 Da
  • ChemSpider ID8074974

More details:






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

6-Hydroxytryptophan [German] [ACD/IUPAC Name]
6-Hydroxytryptophan [ACD/IUPAC Name]
6-Hydroxytryptophane [French] [ACD/IUPAC Name]
Tryptophan, 6-hydroxy- [ACD/Index Name]
(S)-2-Amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid
[18749-30-9] [RN]
13567-14-1 [RN]
18749-30-9 [RN]
2-Amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid
2-Amino-3-(6-hydroxy-1H-indol-3-yl)propanoicacid
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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: 520.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 268.7±30.1 °C
    Index of Refraction: 1.737
    Molar Refractivity: 59.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): -1.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 85.0±3.0 dyne/cm
    Molar Volume: 148.3±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) =  -1.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  467.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  302.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
        MP  (exp database):  298-300 deg C
        Subcooled liquid VP: 2.82E-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):  3.15e+004
           log Kow used: -1.70 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  32075 mg/L
    
     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 :   2.06E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.346E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.70  (KowWin est)
      Log Kaw used:  -16.075  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.375
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0397
       Biowin2 (Non-Linear Model)     :   0.9577
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0831  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9300  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2621
       Biowin6 (MITI Non-Linear Model):   0.0964
     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):  3.76E-006 Pa (2.82E-008 mm Hg)
      Log Koa (Koawin est  ): 14.375
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.798 
           Octanol/air (Koa) model:  58.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.966 
           Mackay model           :  0.985 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 239.4526 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.536 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  597.1
          Log Koc:  2.776 
    
     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: -1.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.218E+014  hours   (1.757E+013 days)
        Half-Life from Model Lake : 4.601E+015  hours   (1.917E+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       3.16e-009       1.07         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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