ChemSpider 2D Image | Indole-2,4-dicarboxylic acid | C10H7NO4

Indole-2,4-dicarboxylic acid

  • Molecular FormulaC10H7NO4
  • Average mass205.167 Da
  • Monoisotopic mass205.037506 Da
  • ChemSpider ID11394094

More details:

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

103027-96-9 [RN]
1H-Indol-2,4-dicarbonsäure [German] [ACD/IUPAC Name]
1H-Indole-2,4-dicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 1H-indole-2,4-dicarboxylique [French] [ACD/IUPAC Name]
Indole-2,4-dicarboxylic acid
[103027-96-9] [RN]
4-Carboxyindole-2-Carboxylic Acid
4-Carboxyindole-2-Carboxylic Acid (en)
Indole-2,4-dicarboxylicacid
MFCD03411567

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

Density: 1.6±0.1 g/cm3
Boiling Point: 578.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 303.7±24.6 °C
Index of Refraction: 1.763
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 93.8±3.0 dyne/cm
Molar Volume: 126.9±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  1154
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  499.07 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 :   3.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.574E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -13.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0036
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9215  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8886
   Biowin6 (MITI Non-Linear Model):   0.8779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9855
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 15.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  1.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5961 E-12 cm3/molecule-sec
      Half-Life =     0.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.9
      Log Koc:  2.643 

 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: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.336E+012  hours   (9.733E+010 days)
    Half-Life from Model Lake : 2.548E+013  hours   (1.062E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.35e-008       15.5         1000       
   Water     24.9            360          1000       
   Soil      75              720          1000       
   Sediment  0.0738          3.24e+003    0          
     Persistence Time: 689 hr

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