ChemSpider 2D Image | oxindole-5-carboxylic acid | C9H7NO3

oxindole-5-carboxylic acid

  • Molecular FormulaC9H7NO3
  • Average mass177.157 Da
  • Monoisotopic mass177.042587 Da
  • ChemSpider ID2053739

More details:






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

1H-Indole-5-carboxylic acid, 2,3-dihydro-2-oxo- [ACD/Index Name]
2-Oxo-5-indolincarbonsäure [German] [ACD/IUPAC Name]
2-Oxo-5-indolinecarboxylic acid [ACD/IUPAC Name]
2-Oxoindoline-5-carboxylic acid
Acide 2-oxo-5-indolinecarboxylique [French] [ACD/IUPAC Name]
oxindole-5-carboxylic acid
102359-00-2 [RN]
16473-11-3 [RN]
2,3-Dihydro-2-oxo-1H-indole-5-carboxylic acid
20870-79-5 [RN]
More...

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

MFCD03411961 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 459.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 231.9±28.7 °C
Index of Refraction: 1.635
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.12
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 123.6±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-007  (Modified Grain method)
    Subcooled liquid VP: 7.58E-006 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):  9221
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4249.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.649E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -11.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1049
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6576
   Biowin6 (MITI Non-Linear Model):   0.7267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1257
 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):  0.00101 Pa (7.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  1.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0968 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5695 E-12 cm3/molecule-sec
      Half-Life =     1.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.713E+010  hours   (7.136E+008 days)
    Half-Life from Model Lake : 1.868E+011  hours   (7.785E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.17e-006       39.1         1000       
   Water     35.2            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 605 hr




                    

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