ChemSpider 2D Image | Ethyl 1-[4-(4-chlorophenyl)-2-thiazolyl]-5-trifluoromethyl-1H-pyrazole-4-carboxylate | C16H11ClF3N3O2S

Ethyl 1-[4-(4-chlorophenyl)-2-thiazolyl]-5-trifluoromethyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC16H11ClF3N3O2S
  • Average mass401.791 Da
  • Monoisotopic mass401.021271 Da
  • ChemSpider ID1225109

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

1-[4-(4-Chlorophényl)-1,3-thiazol-2-yl]-5-(trifluorométhyl)-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
159885-63-9 [RN]
1H-Pyrazole-4-carboxylic acid, 1-[4-(4-chlorophenyl)-2-thiazolyl]-5-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
ethyl 1-(4-(4-chlorophenyl)thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 1-[4-(4-chlorophenyl)-2-thiazolyl]-5-trifluoromethyl-1H-pyrazole-4-carboxylate
Ethyl-1-[4-(4-chlorphenyl)-1,3-thiazol-2-yl]-5-(trifluormethyl)-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
[159885-63-9] [RN]
ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
Ethyl 1-[4-(4-chlorophenyl)thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylat
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01397811 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 533.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.3±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 93.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1912.86
    ACD/KOC (pH 5.5): 7773.65
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1912.86
    ACD/KOC (pH 7.4): 7773.65
    Polar Surface Area: 85 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 265.6±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.4117
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.840E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0276
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7319  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0180
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0205
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 16.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  4.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5663 E-12 cm3/molecule-sec
      Half-Life =     1.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.831E+004
      Log Koc:  4.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.781 (BCF = 603.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.905E+010  hours   (1.21E+009 days)
    Half-Life from Model Lake : 3.169E+011  hours   (1.32E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       4.49e-007       46.1         1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.61e+003 hr

    Click to predict properties on the Chemicalize site


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