ChemSpider 2D Image | 3,5-Bis(3,4-dimethylphenyl)-1,4-dimethyl-1H-pyrazole | C21H24N2

3,5-Bis(3,4-dimethylphenyl)-1,4-dimethyl-1H-pyrazole

  • Molecular FormulaC21H24N2
  • Average mass304.429 Da
  • Monoisotopic mass304.193939 Da
  • ChemSpider ID12541542

More details:

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

1H-Pyrazole, 3,5-bis(3,4-dimethylphenyl)-1,4-dimethyl- [ACD/Index Name]
3,5-Bis(3,4-dimethylphenyl)-1,4-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Bis(3,4-dimethylphenyl)-1,4-dimethyl-1H-pyrazole [ACD/IUPAC Name]
3,5-Bis(3,4-diméthylphényl)-1,4-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1006346-86-6 [RN]
3,5-Bis-(3,4-dimethyl-phenyl)-1,4-dimethyl-1H-pyrazole
3,5-bis(3,4-dimethylphenyl)-1,4-dimethylpyrazole

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 414.1±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 204.3±20.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 97.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 5.99
    ACD/BCF (pH 5.5): 21159.75
    ACD/KOC (pH 5.5): 43418.02
    ACD/LogD (pH 7.4): 5.99
    ACD/BCF (pH 7.4): 21179.41
    ACD/KOC (pH 7.4): 43458.37
    Polar Surface Area: 18 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 33.3±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  0.0157
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0096232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -4.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.8280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1522  (months      )
   Biowin4 (Primary Survey Model) :   3.0659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0635
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6749
 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):  7.05E-005 Pa (5.29E-007 mm Hg)
  Log Koa (Koawin est  ): 11.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.0586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4965 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.776E+005
      Log Koc:  5.443 

 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 = 4.590 (BCF = 3.892e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1346  hours   (56.08 days)
    Half-Life from Model Lake : 1.483E+004  hours   (617.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0375          4.39         1000       
   Water     1.6             1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

    Click to predict properties on the Chemicalize site


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