ChemSpider 2D Image | 4-Chloro-1-methyl-3-propyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide | C15H15ClF3N3O

4-Chloro-1-methyl-3-propyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide

  • Molecular FormulaC15H15ClF3N3O
  • Average mass345.747 Da
  • Monoisotopic mass345.085571 Da
  • ChemSpider ID743568

More details:

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

1H-Pyrazole-5-carboxamide, 4-chloro-1-methyl-3-propyl-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
4-Chlor-1-methyl-3-propyl-N-[3-(trifluormethyl)phenyl]-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-1-methyl-3-propyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Chloro-1-méthyl-3-propyl-N-[3-(trifluorométhyl)phényl]-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-chloro-2-methyl-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
957478-55-6 [RN]
AC1LGRVT
AGN-PC-0JX0HJ
MCULE-8721473846
MolPort-002-844-725
More...

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

AP-501/43091447 [DBID]
ZINC00385494 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 372.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.9±27.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 81.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 780.10
    ACD/KOC (pH 5.5): 4090.75
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 780.04
    ACD/KOC (pH 7.4): 4090.45
    Polar Surface Area: 47 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 37.1±7.0 dyne/cm
    Molar Volume: 256.2±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  0.2942
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -8.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1449
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5865  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1041
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7707
 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):  9.69E-005 Pa (7.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  3.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.528 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4799 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2453
      Log Koc:  3.390 

 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 = 3.221 (BCF = 1664)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.86E+006  hours   (2.025E+005 days)
    Half-Life from Model Lake : 5.302E+007  hours   (2.209E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.000777        6.34         1000       
   Water     2.77            4.32e+003    1000       
   Soil      80.8            8.64e+003    1000       
   Sediment  16.4            3.89e+004    0          
     Persistence Time: 9.61e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement