ChemSpider 2D Image | Indole-3,5,6-triol, 1-methyl- | C9H9NO3

Indole-3,5,6-triol, 1-methyl-

  • Molecular FormulaC9H9NO3
  • Average mass179.173 Da
  • Monoisotopic mass179.058243 Da
  • ChemSpider ID8373441

More details:

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

1H-Indole-3,5,6-triol, 1-methyl- [ACD/Index Name]
1-Methyl-1H-indol-3,5,6-triol [German] [ACD/IUPAC Name]
1-Methyl-1H-indole-3,5,6-triol [ACD/IUPAC Name]
1-Méthyl-1H-indole-3,5,6-triol [French] [ACD/IUPAC Name]
3,5,6-Trihydroxy-N-methylindole
5,6-dihydroxy-1-methyl-2H-indol-3-one
642-75-1 [RN]
Indole-3,5,6-triol, 1-methyl-
"1-METHYLINDOLE-3,5,6-TRIOL"
1-methylindole-3,5,6-triol
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 460.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 232.1±27.3 °C
Index of Refraction: 1.663
Molar Refractivity: 45.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.46
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 59.11
Polar Surface Area: 66 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 122.2±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.41E-006 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):  2.153e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42080 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.639E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0097
   Biowin2 (Non-Linear Model)     :   0.9605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9724  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3968
   Biowin6 (MITI Non-Linear Model):   0.3096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7124
 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):  0.000588 Pa (4.41E-006 mm Hg)
  Log Koa (Koawin est  ): 16.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0051 
       Octanol/air (Koa) model:  4.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5560 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7292
      Log Koc:  3.863 

 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 = 0.194 (BCF = 1.564)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.679E+013  hours   (1.533E+012 days)
    Half-Life from Model Lake : 4.014E+014  hours   (1.672E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.72e-010       1.28         1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr

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