ChemSpider 2D Image | 3-(4-Ethoxyphenyl)-1-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole | C24H23FN2O2

3-(4-Ethoxyphenyl)-1-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole

  • Molecular FormulaC24H23FN2O2
  • Average mass390.450 Da
  • Monoisotopic mass390.174347 Da
  • ChemSpider ID2111681

More details:






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

1H-Pyrazole, 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4,5-dihydro-5-(4-methoxyphenyl)- [ACD/Index Name]
3-(4-Ethoxyphenyl)-1-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
3-(4-Éthoxyphényl)-1-(3-fluorophényl)-5-(4-méthoxyphényl)-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
3-(4-Ethoxyphenyl)-1-(3-fluorphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
3-(4-Ethoxy-phenyl)-1-(3-fluoro-phenyl)-5-(4-methoxy-phenyl)-4,5-dihydro-1H-pyrazole
4-ethoxy-1-[1-(3-fluorophenyl)-5-(4-methoxyphenyl)(2-pyrazolin-3-yl)]benzene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 534.8±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: 1.586
Molar Refractivity: 112.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2704.92
ACD/KOC (pH 5.5): 9961.66
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2704.92
ACD/KOC (pH 7.4): 9961.67
Polar Surface Area: 34 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 334.3±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-010  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  0.002123
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -7.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0155
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8131  (months      )
   Biowin4 (Primary Survey Model) :   3.4521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1172
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1731
 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):  9.77E-006 Pa (7.33E-008 mm Hg)
  Log Koa (Koawin est  ): 14.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3382 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.379E+005
      Log Koc:  5.972 

 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 = 4.425 (BCF = 2.66e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.356E+005  hours   (2.232E+004 days)
    Half-Life from Model Lake : 5.843E+006  hours   (2.435E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0192          2.87         1000       
   Water     1.4             1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  64.3            1.3e+004     0          
     Persistence Time: 5.03e+003 hr




                    

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