ChemSpider 2D Image | Methyl 4-acetoxy-1H-indole-6-carboxylate | C12H11NO4

Methyl 4-acetoxy-1H-indole-6-carboxylate

  • Molecular FormulaC12H11NO4
  • Average mass233.220 Da
  • Monoisotopic mass233.068802 Da
  • ChemSpider ID15258254

More details:

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

1H-Indole-6-carboxylic acid, 4-(acetyloxy)-, methyl ester [ACD/Index Name]
41123-14-2 [RN]
4-Acétoxy-1H-indole-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-acetoxy-1H-indole-6-carboxylate [ACD/IUPAC Name]
Methyl-4-acetoxy-1H-indol-6-carboxylat [German] [ACD/IUPAC Name]
[41123-14-2] [RN]
1h-indole-6-carboxylic acid,4-(acetyloxy)-,methyl ester
4-(Acetyloxy)-1H-indole-6-carboxylic acid methyl ester
4-acetoxy-1H-indole-6-carboxylic acid methyl ester
4-Acetoxyindole-6-carboxylic acid methyl ester
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 421.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.5±24.6 °C
    Index of Refraction: 1.612
    Molar Refractivity: 61.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.42
    ACD/KOC (pH 5.5): 290.85
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.42
    ACD/KOC (pH 7.4): 290.85
    Polar Surface Area: 68 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 177.4±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  1571
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1879.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.462E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -8.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9849
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9642  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7395
   Biowin6 (MITI Non-Linear Model):   0.7693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6389
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 10.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.0027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9896 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208.8
      Log Koc:  2.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.346E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.961  days   
  Kb Half-Life at pH 7:      59.606  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.445 (BCF = 2.785)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+007  hours   (5.423E+005 days)
    Half-Life from Model Lake :  1.42E+008  hours   (5.916E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00145         7.13         1000       
   Water     29.3            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 650 hr

    Click to predict properties on the Chemicalize site


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