ChemSpider 2D Image | 3-{2-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenyl acetate | C22H16F3N3O2S

3-{2-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenyl acetate

  • Molecular FormulaC22H16F3N3O2S
  • Average mass443.441 Da
  • Monoisotopic mass443.091522 Da
  • ChemSpider ID1235126

More details:

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

3-{2-[5-(4-Methylphenyl)-3-(trifluormethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenyl-acetat [German] [ACD/IUPAC Name]
3-{2-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenyl acetate [ACD/IUPAC Name]
Acétate de 3-{2-[5-(4-méthylphényl)-3-(trifluorométhyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phényle [French] [ACD/IUPAC Name]
Phenol, 3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-4-thiazolyl]-, acetate (ester) [ACD/Index Name]

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

ASN 13119542 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.1±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3562.28
ACD/KOC (pH 5.5): 12131.71
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3562.29
ACD/KOC (pH 7.4): 12131.71
Polar Surface Area: 85 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 323.2±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-009 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):  0.03578
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0085223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -12.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2449
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7716  (months      )
   Biowin4 (Primary Survey Model) :   3.0940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0872
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3977
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 18.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  2.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0257 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+006
      Log Koc:  6.167 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.508E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.320  days   
  Kb Half-Life at pH 7:      53.196  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.502 (BCF = 3180)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.9E+011  hours   (7.916E+009 days)
    Half-Life from Model Lake : 2.072E+012  hours   (8.635E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       1.56e-005       13.5         1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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