ChemSpider 2D Image | 3-(4-Chlorophenyl)-1-ethyl-4-phenyl-4,5-dihydro-1H-pyrazole | C17H17ClN2

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

  • Molecular FormulaC17H17ClN2
  • Average mass284.783 Da
  • Monoisotopic mass284.108032 Da
  • ChemSpider ID10016776

More details:

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

1H-Pyrazole, 3-(4-chlorophenyl)-1-ethyl-4,5-dihydro-4-phenyl- [ACD/Index Name]
3-(4-Chlorophenyl)-1-ethyl-4-phenyl-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-éthyl-4-phényl-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-ethyl-4-phenyl-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
5-(4-chlorophenyl)-2-ethyl-4-phenyl-3,4-dihydropyrazole
724745-23-7 [RN]
AGN-PC-00HABB
CHEMBL1572234
HMS2510D09
MCULE-4468316412
More...

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

AR-016/42300653 [DBID]
MLS000700443 [DBID]
SMR000230300 [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: 408.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.5±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 84.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 708.88
    ACD/KOC (pH 5.5): 3819.24
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 709.23
    ACD/KOC (pH 7.4): 3821.15
    Polar Surface Area: 16 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 41.6±7.0 dyne/cm
    Molar Volume: 244.7±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.3458
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -5.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6123
   Biowin2 (Non-Linear Model)     :   0.3375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0048
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4618
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.00968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.436 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8411 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.738E+005
      Log Koc:  5.573 

 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 = 3.482 (BCF = 3035)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5918  hours   (246.6 days)
    Half-Life from Model Lake :  6.47E+004  hours   (2696 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.187           10.8         1000       
   Water     7.37            900          1000       
   Soil      51.3            1.8e+003     1000       
   Sediment  41.1            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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