ChemSpider 2D Image | Methyl {2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl}acetate | C17H14F3N3O2S

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

  • Molecular FormulaC17H14F3N3O2S
  • Average mass381.372 Da
  • Monoisotopic mass381.075867 Da
  • ChemSpider ID1214838

More details:

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

{2-[3-Méthyl-5-(trifluorométhyl)-1H-pyrazol-1-yl]-4-phényl-1,3-thiazol-5-yl}acétate de méthyle [French] [ACD/IUPAC Name]
5-Thiazoleacetic acid, 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-phenyl-, methyl ester [ACD/Index Name]
Methyl {2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl}acetate [ACD/IUPAC Name]
Methyl-{2-[3-methyl-5-(trifluormethyl)-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl}acetat [German] [ACD/IUPAC Name]
955962-94-4 [RN]
methyl 2-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl}acetate
METHYL-2-(2-(3-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)-4-PHENYL-1,3-THIAZOL-5-YL)ACETATE
MFCD03305594 [MDL number]

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

ZINC01384253 [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: 508.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.2±32.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 93.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 533.72
    ACD/KOC (pH 5.5): 3117.56
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 533.72
    ACD/KOC (pH 7.4): 3117.56
    Polar Surface Area: 85 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 271.5±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  1.064
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.320E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -12.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4572
   Biowin2 (Non-Linear Model)     :   0.2605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8559  (months      )
   Biowin4 (Primary Survey Model) :   3.1199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0089
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0804
 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):  3.87E-005 Pa (2.9E-007 mm Hg)
  Log Koa (Koawin est  ): 16.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  4.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.737 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6525 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.671E+004
      Log Koc:  4.885 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.522 (BCF = 332.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.18E+010  hours   (2.575E+009 days)
    Half-Life from Model Lake : 6.742E+011  hours   (2.809E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       4.19e-007       13.1         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.82            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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