ChemSpider 2D Image | Ethyl 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate | C16H11BrF3N3O2S

Ethyl 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

  • Molecular FormulaC16H11BrF3N3O2S
  • Average mass446.242 Da
  • Monoisotopic mass444.970734 Da
  • ChemSpider ID1235071

More details:

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

2-[5-(4-Bromophényl)-3-(trifluorométhyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-, ethyl ester [ACD/Index Name]
Ethyl 2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-2-[5-(4-bromphenyl)-3-(trifluormethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 534.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1761.45
ACD/KOC (pH 5.5): 7328.10
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1761.45
ACD/KOC (pH 7.4): 7328.10
Polar Surface Area: 85 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 268.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-009  (Modified Grain method)
    Subcooled liquid VP: 9.66E-008 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):  0.1339
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -12.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0785
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7043  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0463
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3818
 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):  1.29E-005 Pa (9.66E-008 mm Hg)
  Log Koa (Koawin est  ): 16.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8316 E-12 cm3/molecule-sec
      Half-Life =     1.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.921 (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 :  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 = 2.970 (BCF = 932.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.7E+010  hours   (2.375E+009 days)
    Half-Life from Model Lake : 6.218E+011  hours   (2.591E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       4.37e-007       26.1         1000       
   Water     3.25            4.32e+003    1000       
   Soil      87.4            8.64e+003    1000       
   Sediment  9.38            3.89e+004    0          
     Persistence Time: 8.98e+003 hr

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