ChemSpider 2D Image | 4-[(4E)-4-(4-Butoxy-3-ethoxybenzylidene)-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid | C24H23F3N2O5

4-[(4E)-4-(4-Butoxy-3-ethoxybenzylidene)-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

  • Molecular FormulaC24H23F3N2O5
  • Average mass476.445 Da
  • Monoisotopic mass476.155914 Da
  • ChemSpider ID12531831

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(4E)-4-(4-Butoxy-3-ethoxybenzyliden)-5-oxo-3-(trifluormethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[(4E)-4-(4-Butoxy-3-ethoxybenzylidene)-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(4E)-4-(4-butoxy-3-éthoxybenzylidène)-5-oxo-3-(trifluorométhyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4E)-4-[(4-butoxy-3-ethoxyphenyl)methylene]-4,5-dihydro-5-oxo-3-(trifluoromethyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
4-[(4E)-4-[(4-BUTOXY-3-ETHOXYPHENYL)METHYLIDENE]-5-OXO-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]BENZOIC ACID
4-[4-(4-Butoxy-3-ethoxy-benzylidene)-5-oxo-3-trifluoromethyl-4,5-dihydro-pyrazol-1-yl]-benzoic acid
4-{4-[(4-butoxy-3-ethoxyphenyl)methylene]-5-oxo-3-(trifluoromethyl)-1,2-diazolinyl}benzoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.0±32.9 °C
Index of Refraction: 1.557
Molar Refractivity: 117.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 464.34
ACD/KOC (pH 5.5): 1263.54
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 11.68
ACD/KOC (pH 7.4): 31.79
Polar Surface Area: 88 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 365.6±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-013  (Modified Grain method)
    Subcooled liquid VP: 8.96E-011 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):  0.002799
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001838 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.756E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -12.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5494
   Biowin2 (Non-Linear Model)     :   0.3399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9033  (months      )
   Biowin4 (Primary Survey Model) :   3.3170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3764
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3432
 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):  1.19E-008 Pa (8.96E-011 mm Hg)
  Log Koa (Koawin est  ): 19.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  4.49E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5387 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.847E+004
      Log Koc:  4.585 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.951E+011  hours   (1.23E+010 days)
    Half-Life from Model Lake :  3.22E+012  hours   (1.342E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.000175        2.82         1000       
   Water     1.59            1.44e+003    1000       
   Soil      44.9            2.88e+003    1000       
   Sediment  53.5            1.3e+004     0          
     Persistence Time: 5.84e+003 hr

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