ChemSpider 2D Image | 3-(4-Chlorophenyl)-1-methyl-4-phenyl-4,5-dihydro-1H-pyrazole | C16H15ClN2

3-(4-Chlorophenyl)-1-methyl-4-phenyl-4,5-dihydro-1H-pyrazole

  • Molecular FormulaC16H15ClN2
  • Average mass270.757 Da
  • Monoisotopic mass270.092377 Da
  • ChemSpider ID10016778

More details:

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

1H-Pyrazole, 3-(4-chlorophenyl)-4,5-dihydro-1-methyl-4-phenyl- [ACD/Index Name]
3-(4-Chlorophenyl)-1-methyl-4-phenyl-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-méthyl-4-phényl-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-methyl-4-phenyl-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
5-(4-chlorophenyl)-2-methyl-4-phenyl-3,4-dihydropyrazole
724745-29-3 [RN]
AGN-PC-00HABD
CHEMBL1349561
HMS2532A04
MCULE-1939676008
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-016/42304354 [DBID]
MLS000700442 [DBID]
SMR000230301 [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: 394.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.6±30.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 80.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 501.83
    ACD/KOC (pH 5.5): 2982.53
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 502.13
    ACD/KOC (pH 7.4): 2984.34
    Polar Surface Area: 16 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 228.6±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-006  (Modified Grain method)
    Subcooled liquid VP: 3.73E-005 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):  1.092
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.461E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -5.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6190
   Biowin2 (Non-Linear Model)     :   0.3833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0029
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4878
 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):  0.00497 Pa (3.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  0.00415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2524 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.935E+005
      Log Koc:  5.287 

 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 = 3.104 (BCF = 1271)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7648  hours   (318.7 days)
    Half-Life from Model Lake : 8.357E+004  hours   (3482 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.275           15.8         1000       
   Water     10.8            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  21.7            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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