ChemSpider 2D Image | Ethyl 2-[3-(difluoromethyl)-5-(2-furyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate | C14H11F2N3O3S

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

  • Molecular FormulaC14H11F2N3O3S
  • Average mass339.317 Da
  • Monoisotopic mass339.048920 Da
  • ChemSpider ID18496337

More details:

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

2-[3-(Difluorométhyl)-5-(2-furyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[3-(difluoromethyl)-5-(2-furanyl)-1H-pyrazol-1-yl]-, ethyl ester [ACD/Index Name]
Ethyl 2-[3-(difluoromethyl)-5-(2-furyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-2-[3-(difluormethyl)-5-(2-furyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-[3-(difluoromethyl)-5-(furan-2-yl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 496.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.8±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.20
ACD/KOC (pH 5.5): 893.96
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.20
ACD/KOC (pH 7.4): 893.96
Polar Surface Area: 98 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 222.4±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  40.15
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.914E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7602
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1623
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5103
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 14.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  95.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.7635 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.777E+004
      Log Koc:  4.250 

 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 = 1.331 (BCF = 21.43)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.951E+010  hours   (1.646E+009 days)
    Half-Life from Model Lake :  4.31E+011  hours   (1.796E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       3.83e-007       1.88         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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