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Search term: 128564-57-8 (Found by approved synonym)
ChemSpider 2D Image | 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride | C6H3Cl2F3N2O

5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

  • Molecular FormulaC6H3Cl2F3N2O
  • Average mass247.002 Da
  • Monoisotopic mass245.957458 Da
  • ChemSpider ID2073477

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128564-57-8 [RN]
1H-Pyrazole-4-carbonyl chloride, 5-chloro-1-methyl-3-(trifluoromethyl)- [ACD/Index Name]
5-Chlor-1-methyl-3-(trifluormethyl)-1H-pyrazol-4-carbonylchlorid [German] [ACD/IUPAC Name]
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride [ACD/IUPAC Name]
Chlorure de 5-chloro-1-méthyl-3-(trifluorométhyl)-1H-pyrazole-4-carbonyle [French] [ACD/IUPAC Name]
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl
5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
5-Chloro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-
5-Chloro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-carbonyl chloride
BUTTPARK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02527525 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 263.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±3.0 kJ/mol
    Flash Point: 113.4±27.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 44.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.86
    ACD/KOC (pH 5.5): 538.08
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.86
    ACD/KOC (pH 7.4): 538.08
    Polar Surface Area: 35 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 36.2±7.0 dyne/cm
    Molar Volume: 145.3±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0115  (Modified Grain method)
    Subcooled liquid VP: 0.0293 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):  945.2
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  811.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.954E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -3.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0729
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9338  (months      )
   Biowin4 (Primary Survey Model) :   3.0516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0360
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3542
 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):  3.91 Pa (0.0293 mm Hg)
  Log Koa (Koawin est  ): 4.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-007 
       Octanol/air (Koa) model:  2.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.77E-005 
       Mackay model           :  6.14E-005 
       Octanol/air (Koa) model:  1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1360 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.34
      Log Koc:  1.781 

 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 = 0.576 (BCF = 3.765)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      75.81  hours   (3.159 days)
    Half-Life from Model Lake :      958.8  hours   (39.95 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.51            7.1          1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 785 hr

    Click to predict properties on the Chemicalize site


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