ChemSpider 2D Image | Methyl 2-oxo-5-indolinecarboxylate | C10H9NO3

Methyl 2-oxo-5-indolinecarboxylate

  • Molecular FormulaC10H9NO3
  • Average mass191.183 Da
  • Monoisotopic mass191.058243 Da
  • ChemSpider ID2053932

More details:

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

199328-10-4 [RN]
1H-Indole-5-carboxylic acid, 2,3-dihydro-2-oxo-, methyl ester [ACD/Index Name]
2-Oxo-5-indolinecarboxylate de méthyle [French] [ACD/IUPAC Name]
methyl 2-oxo-2,3-dihydro-1H-indole-5-carboxylate
Methyl 2-oxo-5-indolinecarboxylate [ACD/IUPAC Name]
methyl 2-oxoindoline-5-carboxylate
Methyl-2-oxo-5-indolincarboxylat [German] [ACD/IUPAC Name]
[199328-10-4] [RN]
141452-01-9 [RN]
167484-18-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02577871 [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: 405.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 199.1±28.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.14
    ACD/KOC (pH 5.5): 127.54
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.14
    ACD/KOC (pH 7.4): 127.54
    Polar Surface Area: 55 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 148.9±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-006  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  8614
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9637.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -9.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0955
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9378  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5831
   Biowin6 (MITI Non-Linear Model):   0.6442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0476
 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):  0.00635 Pa (4.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000473 
       Octanol/air (Koa) model:  0.00312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5260 E-12 cm3/molecule-sec
      Half-Life =     1.936 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.51
      Log Koc:  1.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.343E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.135  days   
  Kb Half-Life at pH 7:       4.110  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.545E+007  hours   (2.31E+006 days)
    Half-Life from Model Lake : 6.049E+008  hours   (2.52E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000337        46.5         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

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