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Search term: 169674-35-5 (Found by approved synonym)
ChemSpider 2D Image | 5,6-Difluoroindole-2-carboxylic acid | C9H5F2NO2

5,6-Difluoroindole-2-carboxylic acid

  • Molecular FormulaC9H5F2NO2
  • Average mass197.138 Da
  • Monoisotopic mass197.028839 Da
  • ChemSpider ID14180552

More details:

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

169674-35-5 [RN]
1H-Indole-2-carboxylic acid, 5,6-difluoro- [ACD/Index Name]
5,6-Difluor-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
5,6-Difluoro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
5,6-Difluoroindole-2-carboxylic acid
Acide 5,6-difluoro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
[169674-35-5] [RN]
169674-01-5 [RN]
1H-Indole-2-carboxylicacid, 5,6-difluoro-
2-[(3-methylphenyl)-oxomethyl]butanoate
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 427.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 212.3±27.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.42
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 53 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 122.8±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  456.9
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  507.75 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 :   2.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7894
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0375  (months      )
   Biowin4 (Primary Survey Model) :   3.5980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5620
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 11.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  0.0541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2143 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.6
      Log Koc:  2.369 

 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: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.383E+007  hours   (1.41E+006 days)
    Half-Life from Model Lake :  3.69E+008  hours   (1.538E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00015         12.1         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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