ChemSpider 2D Image | Dihydroxyindole | C8H7NO2

Dihydroxyindole

  • Molecular FormulaC8H7NO2
  • Average mass149.147 Da
  • Monoisotopic mass149.047684 Da
  • ChemSpider ID15645907

More details:






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

1H-Indol-1,2-diol [German] [ACD/IUPAC Name]
1H-Indol-2-ol, 1-hydroxy- [ACD/Index Name]
1H-Indole-1,2-diol [ACD/IUPAC Name]
1H-Indole-1,2-diol [French] [ACD/IUPAC Name]
Dihydroxyindole
CHEMBL232021
Dioxyindol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 409.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 201.3±26.5 °C
Index of Refraction: 1.650
Molar Refractivity: 40.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 87.82
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.62
ACD/KOC (pH 7.4): 87.33
Polar Surface Area: 45 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 109.5±7.0 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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-005  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  2036
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8788e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7923
   Biowin2 (Non-Linear Model)     :   0.8581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9259  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3737
   Biowin6 (MITI Non-Linear Model):   0.3338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  0.0129 Pa (9.64E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00836 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  not available

 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): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 0.720 (BCF = 5.25)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.455E+005  hours   (2.273E+004 days)
    Half-Life from Model Lake :  5.95E+006  hours   (2.479E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0222          1.28         1000       
   Water     26              360          1000       
   Soil      73.9            720          1000       
   Sediment  0.0784          3.24e+003    0          
     Persistence Time: 627 hr




                    

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