ChemSpider 2D Image | 5-Chloro-N-(4-fluorophenyl)-1H-indole-2-carboxamide | C15H10ClFN2O

5-Chloro-N-(4-fluorophenyl)-1H-indole-2-carboxamide

  • Molecular FormulaC15H10ClFN2O
  • Average mass288.704 Da
  • Monoisotopic mass288.046570 Da
  • ChemSpider ID2093148

More details:

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

1H-Indole-2-carboxamide, 5-chloro-N-(4-fluorophenyl)- [ACD/Index Name]
5-Chlor-N-(4-fluorphenyl)-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(4-fluorophenyl)-1H-indole-2-carboxamide [ACD/IUPAC Name]
5-Chloro-N-(4-fluorophényl)-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
5-Chloro-1H-indole-2-carboxylic acid (4-fluoro-phenyl)-amide
713078-20-7 [RN]
AC1MDPG1
AGN-PC-0KLKXX
CHEMBL1524425
HMS1438B12
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_002498 [DBID]
ZINC00156312 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 392.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 190.9±25.1 °C
    Index of Refraction: 1.723
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 331.75
    ACD/KOC (pH 5.5): 2218.19
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 331.75
    ACD/KOC (pH 7.4): 2218.20
    Polar Surface Area: 45 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 196.9±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-007 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):  3.355
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1722
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8934  (months      )
   Biowin4 (Primary Survey Model) :   3.4847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0691
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8975
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 15.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4534 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5734
      Log Koc:  3.758 

 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 = 2.572 (BCF = 373.2)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.717E+009  hours   (2.382E+008 days)
    Half-Life from Model Lake : 6.237E+010  hours   (2.599E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       9.98e-006       5.41         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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