ChemSpider 2D Image | 2-(Ethylamino)-2-oxoethyl (2E)-3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]acrylate | C17H17ClFN3O3

2-(Ethylamino)-2-oxoethyl (2E)-3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]acrylate

  • Molecular FormulaC17H17ClFN3O3
  • Average mass365.787 Da
  • Monoisotopic mass365.094238 Da
  • ChemSpider ID1859287

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[5-Chloro-1-(4-fluorophényl)-3-méthyl-1H-pyrazol-4-yl]acrylate de 2-(éthylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(Ethylamino)-2-oxoethyl (2E)-3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]acrylate [ACD/IUPAC Name]
2-(Ethylamino)-2-oxoethyl-(2E)-3-[5-chlor-1-(4-fluorphenyl)-3-methyl-1H-pyrazol-4-yl]acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-, 2-(ethylamino)-2-oxoethyl ester, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.5±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.51
ACD/KOC (pH 5.5): 882.35
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.51
ACD/KOC (pH 7.4): 882.35
Polar Surface Area: 73 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 281.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  12.56
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.748E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -14.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0200
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7884  (months      )
   Biowin4 (Primary Survey Model) :   3.5340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3038
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8903
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 17.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  2.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0310 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.6910 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.816 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5637
      Log Koc:  3.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.785E-002  L/mol-sec
  Kb Half-Life at pH 8:     288.060  days   
  Kb Half-Life at pH 7:       7.887  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.642 (BCF = 43.83)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.636E+013  hours   (1.515E+012 days)
    Half-Life from Model Lake : 3.966E+014  hours   (1.653E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       1.21e-008       3.3          1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

Click to predict properties on the Chemicalize site


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