ChemSpider 2D Image | N-[(5-Chloro-1H-indol-2-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | C15H12ClF3N4O

N-[(5-Chloro-1H-indol-2-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC15H12ClF3N4O
  • Average mass356.730 Da
  • Monoisotopic mass356.065186 Da
  • ChemSpider ID864669

More details:

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

1H-Pyrazole-5-carboxamide, N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-3-(trifluoromethyl)- [ACD/Index Name]
N-[(5-Chlor-1H-indol-2-yl)methyl]-1-methyl-3-(trifluormethyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-[(5-Chloro-1H-indol-2-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-[(5-Chloro-1H-indol-2-yl)méthyl]-1-méthyl-3-(trifluorométhyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (5-chloro-1H-indol-2-ylmethyl)-amide
512816-30-7 [RN]
AC1LJIBF
AGN-PC-0JZ6HB
AK-968/41924509
AKOS003759377
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 567.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.34
    ACD/KOC (pH 5.5): 796.64
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.34
    ACD/KOC (pH 7.4): 796.64
    Polar Surface Area: 63 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 233.2±7.0 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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  2.984
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.602E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0850
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6371  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1784
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6981
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  6.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6958 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.036E+004
      Log Koc:  4.309 

 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 = 2.254 (BCF = 179.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+011  hours   (7.578E+009 days)
    Half-Life from Model Lake : 1.984E+012  hours   (8.267E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       5.65e-007       2.01         1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.18            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

    Click to predict properties on the Chemicalize site


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