ChemSpider 2D Image | 4-Chloro-1-methyl-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}-1H-pyrazole-5-carboxamide | C18H12ClF3N4O4

4-Chloro-1-methyl-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}-1H-pyrazole-5-carboxamide

  • Molecular FormulaC18H12ClF3N4O4
  • Average mass440.760 Da
  • Monoisotopic mass440.049927 Da
  • ChemSpider ID12540005

More details:

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

1H-Pyrazole-5-carboxamide, 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]- [ACD/Index Name]
4-Chlor-1-methyl-N-{3-nitro-5-[3-(trifluormethyl)phenoxy]phenyl}-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-1-methyl-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Chloro-1-méthyl-N-{3-nitro-5-[3-(trifluorométhyl)phénoxy]phényl}-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
(4-chloro-1-methylpyrazol-5-yl)-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}carboxamide
1005622-62-7 [RN]
4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid [3-nitro-5-(3-trifluoromethyl-phenoxy)-phenyl]-amide
4-chloro-2-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
4-CHLORO-2-METHYL-N-{3-NITRO-5-[3-(TRIFLUOROMETHYL)PHENOXY]PHENYL}PYRAZOLE-3-CARBOXAMIDE

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 467.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.3±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 100.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 563.02
    ACD/KOC (pH 5.5): 3239.13
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 562.66
    ACD/KOC (pH 7.4): 3237.03
    Polar Surface Area: 102 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 288.5±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-012  (Modified Grain method)
    Subcooled liquid VP: 7.95E-010 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):  0.003846
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.564E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -12.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1281
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3404
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0131
 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):  1.06E-007 Pa (7.95E-010 mm Hg)
  Log Koa (Koawin est  ): 18.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.3 
       Octanol/air (Koa) model:  8.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5235 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7452
      Log Koc:  3.872 

 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 = 4.039 (BCF = 1.095e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.239E+011  hours   (5.163E+009 days)
    Half-Life from Model Lake : 1.352E+012  hours   (5.632E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       1.8e-005        9.68         1000       
   Water     1.03            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  40.4            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

    Click to predict properties on the Chemicalize site


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