ChemSpider 2D Image | 1-(4-Chlorobenzyl)-3,5-diphenyl-1H-pyrazole | C22H17ClN2

1-(4-Chlorobenzyl)-3,5-diphenyl-1H-pyrazole

  • Molecular FormulaC22H17ClN2
  • Average mass344.837 Da
  • Monoisotopic mass344.108032 Da
  • ChemSpider ID2359960

More details:

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

1-(4-Chlorbenzyl)-3,5-diphenyl-1H-pyrazol [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-3,5-diphenyl-1H-pyrazole [ACD/IUPAC Name]
1-(4-Chloro-benzyl)-3,5-diphenyl-1H-pyrazole
1-(4-Chlorobenzyl)-3,5-diphényl-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-[(4-chlorophenyl)methyl]-3,5-diphenyl- [ACD/Index Name]
1-[(4-chlorophenyl)methyl]-3,5-diphenylpyrazole

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

BAS 00406614 [DBID]
ZINC03084621 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 267.8±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: 6.48
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17242.85
ACD/KOC (pH 5.5): 37509.77
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17243.81
ACD/KOC (pH 7.4): 37511.87
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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-010  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.01923
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -5.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6571
   Biowin2 (Non-Linear Model)     :   0.4242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2400
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5686
 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):  5.32E-006 Pa (3.99E-008 mm Hg)
  Log Koa (Koawin est  ): 12.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.667 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0280 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.566E+006
      Log Koc:  6.195 

 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 = 4.294 (BCF = 1.97e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.911E+004  hours   (1630 days)
    Half-Life from Model Lake : 4.268E+005  hours   (1.778E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.0317          2.17         1000       
   Water     2.63            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  65.2            8.1e+003     0          
     Persistence Time: 2.91e+003 hr

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