ChemSpider 2D Image | 5-(4-Fluorophenyl)-3-(4-methylphenyl)-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole | C22H18FN3O2

5-(4-Fluorophenyl)-3-(4-methylphenyl)-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole

  • Molecular FormulaC22H18FN3O2
  • Average mass375.396 Da
  • Monoisotopic mass375.138306 Da
  • ChemSpider ID3224707

More details:

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

1H-Pyrazole, 5-(4-fluorophenyl)-4,5-dihydro-3-(4-methylphenyl)-1-(4-nitrophenyl)- [ACD/Index Name]
5-(4-Fluorophenyl)-3-(4-methylphenyl)-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
5-(4-Fluorophényl)-3-(4-méthylphényl)-1-(4-nitrophényl)-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
5-(4-Fluorphenyl)-3-(4-methylphenyl)-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
5-(4-Fluoro-phenyl)-1-(4-nitro-phenyl)-3-p-tolyl-4,5-dihydro-1H-pyrazole
5-(4-fluorophenyl)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2-pyrazoline

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

A0709/0033079 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 541.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.1±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1900.06
ACD/KOC (pH 5.5): 7736.39
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1900.06
ACD/KOC (pH 7.4): 7736.39
Polar Surface Area: 61 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 295.4±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-010  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  0.001885
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -7.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4915
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7182  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4249
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9818
 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):  6.01E-006 Pa (4.51E-008 mm Hg)
  Log Koa (Koawin est  ): 14.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.499 
       Octanol/air (Koa) model:  29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8406 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.875E+006
      Log Koc:  6.273 

 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 = 4.685 (BCF = 4.839e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.616E+005  hours   (2.34E+004 days)
    Half-Life from Model Lake : 6.127E+006  hours   (2.553E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.0176          9.93         1000       
   Water     0.744           4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  51.6            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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