ChemSpider 2D Image | 1-(4-Butylphenyl)-5-(4-chlorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid | C21H21ClN2O2

1-(4-Butylphenyl)-5-(4-chlorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC21H21ClN2O2
  • Average mass368.857 Da
  • Monoisotopic mass368.129150 Da
  • ChemSpider ID3902554

More details:

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

1-(4-Butylphenyl)-5-(4-chlorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
1-(4-Butylphenyl)-5-(4-chlorphenyl)-3-methyl-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1-(4-butylphenyl)-5-(4-chlorophenyl)-3-methyl- [ACD/Index Name]
Acide 1-(4-butylphényl)-5-(4-chlorophényl)-3-méthyl-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
1-(4-Butyl-phenyl)-5-(4-chloro-phenyl)-3-methyl-1H-pyrazole-4-carboxylic acid
1-(4-butylphenyl)-5-(4-chlorophenyl)-3-methylpyrazole-4-carboxylic acid
956786-73-5 [RN]
MFCD06653344 [MDL number]
QA-5414

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 508.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 261.1±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.80
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 50.64
    ACD/KOC (pH 5.5): 109.55
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 12.93
    ACD/KOC (pH 7.4): 27.98
    Polar Surface Area: 55 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 302.7±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-011  (Modified Grain method)
    Subcooled liquid VP: 4.42E-009 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):  0.009386
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.546E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -11.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7841
   Biowin2 (Non-Linear Model)     :   0.7642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1487
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9029
 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):  5.89E-007 Pa (4.42E-009 mm Hg)
  Log Koa (Koawin est  ): 18.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09 
       Octanol/air (Koa) model:  6.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6498 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.61E+004
      Log Koc:  4.557 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+010  hours   (1.07E+009 days)
    Half-Life from Model Lake : 2.801E+011  hours   (1.167E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       4.63e-005       5.62         1000       
   Water     1.99            900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  55.8            8.1e+003     0          
     Persistence Time: 3.9e+003 hr

    Click to predict properties on the Chemicalize site


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