ChemSpider 2D Image | 5-Chloro-N-(4-fluorobenzyl)-1H-indole-2-carboxamide | C16H12ClFN2O

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

  • Molecular FormulaC16H12ClFN2O
  • Average mass302.731 Da
  • Monoisotopic mass302.062225 Da
  • ChemSpider ID17529920

More details:

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

1H-Indole-2-carboxamide, 5-chloro-N-[(4-fluorophenyl)methyl]- [ACD/Index Name]
5-Chlor-N-(4-fluorbenzyl)-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(4-fluorobenzyl)-1H-indole-2-carboxamide [ACD/IUPAC Name]
5-Chloro-N-(4-fluorobenzyl)-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
5-Chloro-1H-indole-2-carboxylic acid 4-fluoro-benzylamide
5-CHLORO-N-[(4-FLUOROPHENYL)METHYL]-1H-INDOLE-2-CARBOXAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 582.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.8±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 634.29
ACD/KOC (pH 5.5): 3527.60
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 634.29
ACD/KOC (pH 7.4): 3527.60
Polar Surface Area: 45 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 219.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-010  (Modified Grain method)
    Subcooled liquid VP: 5.23E-008 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):  1.833
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -11.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1788
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8624  (months      )
   Biowin4 (Primary Survey Model) :   3.4645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0283
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9048
 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):  6.97E-006 Pa (5.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  3.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5674 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.755E+004
      Log Koc:  4.677 

 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 = 2.735 (BCF = 543.4)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.826E+010  hours   (7.607E+008 days)
    Half-Life from Model Lake : 1.992E+011  hours   (8.298E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       5.98e-006       4.62         1000       
   Water     7.76            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.98            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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