ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole | C23H22N2

1-(3,4-Dimethylphenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID3503840

More details:

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

1-(3,4-Dimethylphenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
1-(3,4-Diméthylphényl)-3,5-diphényl-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-(3,4-dimethylphenyl)-4,5-dihydro-3,5-diphenyl- [ACD/Index Name]
2-(3,4-dimethylphenyl)-3,5-diphenyl-3,4-dihydropyrazole
313671-18-0 [RN]
AC1N8MO3
AGN-PC-0L8R6J
AKOS001592696
AKOS021984253
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/36850039 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 500.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.6±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4561.08
    ACD/KOC (pH 5.5): 14479.49
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4561.12
    ACD/KOC (pH 7.4): 14479.60
    Polar Surface Area: 16 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 40.3±7.0 dyne/cm
    Molar Volume: 302.5±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) =  7.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-009  (Modified Grain method)
    Subcooled liquid VP: 4.9E-007 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):  0.00323
       log Kow used: 7.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.52  (KowWin est)
  Log Kaw used:  -4.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9577
   Biowin2 (Non-Linear Model)     :   0.9579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0593
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7986
 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):  6.53E-005 Pa (4.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0363 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.659E+006
      Log Koc:  6.220 

 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 = 4.094 (BCF = 1.243e+004)
       log Kow used: 7.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2183  hours   (90.96 days)
    Half-Life from Model Lake : 2.397E+004  hours   (998.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.051           4.01         1000       
   Water     1.93            900          1000       
   Soil      29.9            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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