ChemSpider 2D Image | Dihydroxyindole | C8H7NO2

Dihydroxyindole

  • Molecular FormulaC8H7NO2
  • Average mass149.147 Da
  • Monoisotopic mass149.047684 Da
  • ChemSpider ID102690

More details:






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

1H-Indol-5,6-diol [German] [ACD/IUPAC Name]
1H-Indole-5,6-diol [ACD/Index Name] [ACD/IUPAC Name]
1H-Indole-5,6-diol [French] [ACD/Index Name] [ACD/IUPAC Name]
3131-52-0 [RN]
5,6-dihydroxy Indole
5,6-Dihydroxyindole
Dihydroxyindole
MFCD00798933 [MDL number]
"1H-INDOLE-5,6-DIOL"
[3131-52-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z3OC8499KG [DBID]
C05578 [DBID]
CCRIS 4693 [DBID]
CHEBI:27404 [DBID]
UNII:Z3OC8499KG [DBID]
UNII-Z3OC8499KG [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: 411.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 202.5±23.2 °C
    Index of Refraction: 1.802
    Molar Refractivity: 42.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.36
    ACD/KOC (pH 5.5): 99.80
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.34
    ACD/KOC (pH 7.4): 99.31
    Polar Surface Area: 56 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 86.1±3.0 dyne/cm
    Molar Volume: 98.7±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) =  1.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  338.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  120.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.52E-006  (Modified Grain method)
        Subcooled liquid VP: 2.21E-005 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):  3.382e+004
           log Kow used: 1.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1743e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.59E-015  atm-m3/mole
       Group Method:   3.01E-014  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.462E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.09  (KowWin est)
      Log Kaw used:  -12.407  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.497
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9082
       Biowin2 (Non-Linear Model)     :   0.9375
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9823  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4297
       Biowin6 (MITI Non-Linear Model):   0.4200
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6158
     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):  0.00295 Pa (2.21E-005 mm Hg)
      Log Koa (Koawin est  ): 13.497
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00102 
           Octanol/air (Koa) model:  7.71 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0355 
           Mackay model           :  0.0753 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.641 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0554 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2668
          Log Koc:  3.426 
    
     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 = 0.143 (BCF = 1.389)
           log Kow used: 1.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.01E-014 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.376E+010  hours   (9.898E+008 days)
        Half-Life from Model Lake : 2.591E+011  hours   (1.08E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       6.95e-007       1.28         1000       
       Water     33.8            360          1000       
       Soil      66.1            720          1000       
       Sediment  0.069           3.24e+003    0          
         Persistence Time: 615 hr
    
    
    
    
                        

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