ChemSpider 2D Image | 4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-dimethylaniline | C23H23N3

4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-dimethylaniline

  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID2011143

More details:

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

2574-34-7 [RN]
4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(1,3-Diphényl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-(4,5-Dihydro-1,3-diphenyl-1H-pyrazol-5-yl)-N,N-dimethylbenzenamine
Benzenamine, 4-(4,5-dihydro-1,3-diphenyl-1H-pyrazol-5-yl)-N,N-dimethyl- [ACD/Index Name]
N1,N1-dimethyl-4-(1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-yl)aniline
[4-(2,5-diphenyl-2-pyrazolin-3-yl)phenyl]-dimethyl-amine
[4-(2,5-Diphenyl-3,4-dihydro-2H-pyrazol-3-yl)-phenyl]-dimethyl-amine
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 505.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.7±32.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1481.10
    ACD/KOC (pH 5.5): 5889.71
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2054.58
    ACD/KOC (pH 7.4): 8170.19
    Polar Surface Area: 19 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 313.2±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-009  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.01594
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -6.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6359
   Biowin2 (Non-Linear Model)     :   0.3859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2338  (months      )
   Biowin4 (Primary Survey Model) :   3.0769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2627
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3845
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  3.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.6366 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.727E+006
      Log Koc:  6.237 

 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 = 4.386 (BCF = 2.433e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+005  hours   (7122 days)
    Half-Life from Model Lake : 1.865E+006  hours   (7.77E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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          1.18         1000       
   Water     1.78            1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  64.3            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

    Click to predict properties on the Chemicalize site


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