ChemSpider 2D Image | 6-Methoxy-1H-indol-5-ol | C9H9NO2

6-Methoxy-1H-indol-5-ol

  • Molecular FormulaC9H9NO2
  • Average mass163.173 Da
  • Monoisotopic mass163.063324 Da
  • ChemSpider ID144618

More details:

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

1H-Indol-5-ol, 6-methoxy- [ACD/Index Name]
1H-Indol-5-ol, 6-methoxy-, (±)-
2380-83-8 [RN]
6-Methoxy-1H-indol-5-ol [ACD/IUPAC Name]
6-Methoxy-1H-indol-5-ol [German] [ACD/IUPAC Name]
6-Méthoxy-1H-indol-5-ol [French] [ACD/IUPAC Name]
27317-29-9 [RN]
5H6MI
5-hydroxy-6-methoxyindole
6-Methoxy-1H-indol-5-ol|5-Hydroxy-6-methoxyindole
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 359.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 171.4±22.3 °C
Index of Refraction: 1.682
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 136.11
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.71
ACD/KOC (pH 7.4): 135.85
Polar Surface Area: 45 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 124.3±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000139 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):  4222
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-012  atm-m3/mole
   Group Method:   1.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -9.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9176
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5194
   Biowin6 (MITI Non-Linear Model):   0.5315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6335
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 11.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.0277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1172
      Log Koc:  3.069 

 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 = 0.378 (BCF = 2.386)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.758E+006  hours   (1.566E+005 days)
    Half-Life from Model Lake :   4.1E+007  hours   (1.708E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00415         1.28         1000       
   Water     30.6            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 631 hr

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