ChemSpider 2D Image | ethyl 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoate | C10H14F2N2O2

ethyl 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoate

  • Molecular FormulaC10H14F2N2O2
  • Average mass232.227 Da
  • Monoisotopic mass232.102341 Da
  • ChemSpider ID12539748

More details:

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

1005585-51-2 [RN]
1H-Pyrazole-1-acetic acid, 3-(difluoromethyl)-α,5-dimethyl-, ethyl ester [ACD/Index Name]
2-[3-(Difluorométhyl)-5-méthyl-1H-pyrazol-1-yl]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoate [ACD/IUPAC Name]
ethyl 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoate
Ethyl-2-[3-(difluormethyl)-5-methyl-1H-pyrazol-1-yl]propanoat [German] [ACD/IUPAC Name]
2-(3-Difluoromethyl-5-methyl-pyrazol-1-yl)-propion
2-(3-Difluoromethyl-5-methyl-pyrazol-1-yl)-propion ic acid ethyl ester
2-(3-Difluoromethyl-5-methyl-pyrazol-1-yl)-propionic acid ethyl ester
AG-A-29708
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 285.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 126.3±27.3 °C
    Index of Refraction: 1.493
    Molar Refractivity: 54.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.30
    ACD/KOC (pH 5.5): 331.44
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.30
    ACD/KOC (pH 7.4): 331.44
    Polar Surface Area: 44 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 30.9±7.0 dyne/cm
    Molar Volume: 187.6±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00577  (Modified Grain method)
    Subcooled liquid VP: 0.0133 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):  630.1
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  899.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.798E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -4.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8658
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4392
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2748
 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):  1.77 Pa (0.0133 mm Hg)
  Log Koa (Koawin est  ): 6.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-006 
       Octanol/air (Koa) model:  3.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-005 
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  2.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5100 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.3
      Log Koc:  2.321 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.103E-002  L/mol-sec
  Kb Half-Life at pH 8:     258.513  days   
  Kb Half-Life at pH 7:       7.078  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.807 (BCF = 6.418)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      562.7  hours   (23.45 days)
    Half-Life from Model Lake :       6266  hours   (261.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.302           2.58         1000       
   Water     32.4            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 410 hr

    Click to predict properties on the Chemicalize site


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