ChemSpider 2D Image | 3-(4-Biphenylyl)-4-(chloromethyl)-1-phenyl-1H-pyrazole | C22H17ClN2

3-(4-Biphenylyl)-4-(chloromethyl)-1-phenyl-1H-pyrazole

  • Molecular FormulaC22H17ClN2
  • Average mass344.837 Da
  • Monoisotopic mass344.108032 Da
  • ChemSpider ID1733323

More details:






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

1H-Pyrazole, 3-[1,1'-biphenyl]-4-yl-4-(chloromethyl)-1-phenyl- [ACD/Index Name]
3-(4-Biphenylyl)-4-(chlormethyl)-1-phenyl-1H-pyrazol [German] [ACD/IUPAC Name]
3-(4-Biphenylyl)-4-(chloromethyl)-1-phenyl-1H-pyrazole [ACD/IUPAC Name]
3-(4-Biphénylyl)-4-(chlorométhyl)-1-phényl-1H-pyrazole [French] [ACD/IUPAC Name]

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

ZINC03188684 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 553.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 288.5±26.8 °C
Index of Refraction: 1.627
Molar Refractivity: 105.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14302.54
ACD/KOC (pH 5.5): 32812.00
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14302.55
ACD/KOC (pH 7.4): 32812.04
Polar Surface Area: 18 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 297.4±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.0371
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0054694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -8.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7282
   Biowin2 (Non-Linear Model)     :   0.4644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2451
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1810
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 15.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0737 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.674E+006
      Log Koc:  6.224 

 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 = 4.037 (BCF = 1.089e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.53E+007  hours   (1.471E+006 days)
    Half-Life from Model Lake : 3.851E+008  hours   (1.605E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0105          7.12         1000       
   Water     2.9             900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  51.7            8.1e+003     0          
     Persistence Time: 3.43e+003 hr




                    

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