ChemSpider 2D Image | 3,5-Bis(4-methylphenyl)-1H-pyrazole | C17H16N2

3,5-Bis(4-methylphenyl)-1H-pyrazole

  • Molecular FormulaC17H16N2
  • Average mass248.322 Da
  • Monoisotopic mass248.131348 Da
  • ChemSpider ID12562911

More details:

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

1H-Pyrazole, 3,5-bis(4-methylphenyl)- [ACD/Index Name]
3,5-Bis(4-methylphenyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Bis(4-methylphenyl)-1H-pyrazole [ACD/IUPAC Name]
3,5-Bis(4-méthylphényl)-1H-pyrazole [French] [ACD/IUPAC Name]
93330-77-9 [RN]
3,5-bis(4-methylphenyl)pyrazole
3,5-dip-tolyl-1H-pyrazole
3,5-Di-p-tolyl-1H-pyrazole
AG-B-92388
AKOS000311428
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.1±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 207.7±13.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4737.51
    ACD/KOC (pH 5.5): 14873.29
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4742.98
    ACD/KOC (pH 7.4): 14890.47
    Polar Surface Area: 29 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 224.1±3.0 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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-008  (Modified Grain method)
    Subcooled liquid VP: 6.88E-007 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):  2.429
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.879E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -5.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7387
   Biowin2 (Non-Linear Model)     :   0.6540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1302
   Biowin6 (MITI Non-Linear Model):   0.0498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7663
 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):  9.17E-005 Pa (6.88E-007 mm Hg)
  Log Koa (Koawin est  ): 10.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2250 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.64E+004
      Log Koc:  4.561 

 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 = 2.905 (BCF = 802.6)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+004  hours   (1451 days)
    Half-Life from Model Lake :   3.8E+005  hours   (1.583E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0641          2.19         1000       
   Water     13.2            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  14.9            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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