ChemSpider 2D Image | 4,6-Dimethoxyindole | C10H11NO2

4,6-Dimethoxyindole

  • Molecular FormulaC10H11NO2
  • Average mass177.200 Da
  • Monoisotopic mass177.078979 Da
  • ChemSpider ID723800

More details:

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

1H-Indole, 4,6-dimethoxy- [ACD/Index Name]
23659-87-2 [RN]
4,6-Dimethoxy-1H-indol [German] [ACD/IUPAC Name]
4,6-Dimethoxy-1H-indole [ACD/IUPAC Name]
4,6-Diméthoxy-1H-indole [French] [ACD/IUPAC Name]
4,6-Dimethoxyindole
MFCD00128213 [MDL number]
"4,6-DIMETHOXY-1H-INDOLE"
"4,6-DIMETHOXY-1H-INDOLE"|"4,6-DIMETHOXY-1H-INDOLE"
[23659-87-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

75065_FLUKA [DBID]
CCRIS 4693 [DBID]
MLS000699242 [DBID]
SMR000225209 [DBID]
ZERO/005661 [DBID]
ZINC00350291 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 343.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 125.7±12.6 °C
    Index of Refraction: 1.609
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.35
    ACD/KOC (pH 5.5): 473.48
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.35
    ACD/KOC (pH 7.4): 473.48
    Polar Surface Area: 34 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 149.9±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000218  (Modified Grain method)
    Subcooled liquid VP: 0.000933 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):  726.9
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-009  atm-m3/mole
   Group Method:   1.31E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.992E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -6.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9270
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6091
   Biowin6 (MITI Non-Linear Model):   0.6399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6513
 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):  0.124 Pa (0.000933 mm Hg)
  Log Koa (Koawin est  ): 9.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-005 
       Octanol/air (Koa) model:  0.000321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00087 
       Mackay model           :  0.00193 
       Octanol/air (Koa) model:  0.0251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  515.3
      Log Koc:  2.712 

 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 = 1.007 (BCF = 10.16)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      596.3  hours   (24.85 days)
    Half-Life from Model Lake :       6617  hours   (275.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0746          1.27         1000       
   Water     27.2            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 851 hr

    Click to predict properties on the Chemicalize site


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