ChemSpider 2D Image | 4-Chloro-3,5-bis(3,4-dimethylphenyl)-1H-pyrazole | C19H19ClN2

4-Chloro-3,5-bis(3,4-dimethylphenyl)-1H-pyrazole

  • Molecular FormulaC19H19ClN2
  • Average mass310.821 Da
  • Monoisotopic mass310.123688 Da
  • ChemSpider ID12542624

More details:

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

1159993-17-5 [RN]
1H-Pyrazole, 4-chloro-3,5-bis(3,4-dimethylphenyl)- [ACD/Index Name]
4-Chlor-3,5-bis(3,4-dimethylphenyl)-1H-pyrazol [German] [ACD/IUPAC Name]
4-Chloro-3,5-bis(3,4-dimethylphenyl)-1H-pyrazole [ACD/IUPAC Name]
4-Chloro-3,5-bis(3,4-diméthylphényl)-1H-pyrazole [French] [ACD/IUPAC Name]
3,5-bis(3,4-dimethylphenyl)-4-chloropyrazole
AG-C-02812
AKOS000311290
CTK6B5302
MCULE-6436728924
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 454.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 261.2±12.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.97
    ACD/LogD (pH 5.5): 6.17
    ACD/BCF (pH 5.5): 28910.73
    ACD/KOC (pH 5.5): 54301.20
    ACD/LogD (pH 7.4): 6.17
    ACD/BCF (pH 7.4): 28910.03
    ACD/KOC (pH 7.4): 54299.89
    Polar Surface Area: 29 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 268.6±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-010  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  0.03489
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.780E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -6.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6358
   Biowin2 (Non-Linear Model)     :   0.2475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0063  (months      )
   Biowin4 (Primary Survey Model) :   2.9598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0087
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6259
 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):  8.25E-006 Pa (6.19E-008 mm Hg)
  Log Koa (Koawin est  ): 12.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  0.661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5179 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.679E+005
      Log Koc:  5.225 

 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 = 4.244 (BCF = 1.752e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.319E+004  hours   (1800 days)
    Half-Life from Model Lake : 4.713E+005  hours   (1.964E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0398          4.89         1000       
   Water     1.98            1.44e+003    1000       
   Soil      35.6            2.88e+003    1000       
   Sediment  62.3            1.3e+004     0          
     Persistence Time: 4.52e+003 hr

    Click to predict properties on the Chemicalize site


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