ChemSpider 2D Image | Methyl 3-formyl-1H-indole-2-carboxylate | C11H9NO3

Methyl 3-formyl-1H-indole-2-carboxylate

  • Molecular FormulaC11H9NO3
  • Average mass203.194 Da
  • Monoisotopic mass203.058243 Da
  • ChemSpider ID642979

More details:

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

18450-26-5 [RN]
1H-Indole-2-carboxylic acid, 3-formyl-, methyl ester [ACD/Index Name]
3-Formyl-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-formyl-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-3-formyl-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
MFCD03848053 [MDL number]
[18450-26-5] [RN]
1397194-47-6 [RN]
1H-Indole-2-carboxylic acid,3-formyl-,methyl ester
1H-Indole-2-carboxylicacid,3-formyl-,methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00153505 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 423.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 209.9±24.6 °C
    Index of Refraction: 1.677
    Molar Refractivity: 57.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.37
    ACD/KOC (pH 5.5): 279.60
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.37
    ACD/KOC (pH 7.4): 279.60
    Polar Surface Area: 59 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 151.4±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-006  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  1787
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4110.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1096
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9127  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8960
   Biowin6 (MITI Non-Linear Model):   0.9129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6692
 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):  0.0104 Pa (7.77E-005 mm Hg)
  Log Koa (Koawin est  ): 10.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00029 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8732 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.05
      Log Koc:  1.982 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.538 (BCF = 3.448)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.877E+007  hours   (2.449E+006 days)
    Half-Life from Model Lake : 6.412E+008  hours   (2.672E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000295        7.58         1000       
   Water     27.7            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 664 hr

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