ChemSpider 2D Image | 4-{(E)-[(1,3-Diphenyl-1H-pyrazol-5-yl)imino]methyl}-N,N-dimethylaniline | C24H22N4

4-{(E)-[(1,3-Diphenyl-1H-pyrazol-5-yl)imino]methyl}-N,N-dimethylaniline

  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID7874282
  • Double-bond stereo - Double-bond stereo


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

1H-Pyrazol-5-amine, N-[(1E)-[4-(dimethylamino)phenyl]methylene]-1,3-diphenyl- [ACD/Index Name]
4-{(E)-[(1,3-Diphenyl-1H-pyrazol-5-yl)imino]methyl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{(E)-[(1,3-Diphenyl-1H-pyrazol-5-yl)imino]methyl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{(E)-[(1,3-Diphényl-1H-pyrazol-5-yl)imino]méthyl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
N-{(E)-[4-(Dimethylamino)phenyl]methylene}-1,3-diphenyl-1H-pyrazol-5-amine
(4-Dimethylamino-benzylidene)-(2,5-diphenyl-2H-pyrazol-3-yl)-amine
{4-[(1E)-2-(1,3-diphenylpyrazol-5-yl)-2-azavinyl]phenyl}dimethylamine
130626-91-4 [RN]
4-[(E)-(2,5-diphenylpyrazol-3-yl)iminomethyl]-N,N-dimethylaniline
GUHVLTSSVAHUPR-XIEYBQDHSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1571/0068510 [DBID]
AG-205/36566003 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 578.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.9±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 116.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4369.79
    ACD/KOC (pH 5.5): 13976.54
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4441.50
    ACD/KOC (pH 7.4): 14205.91
    Polar Surface Area: 33 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 334.0±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) =  4.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  519.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.12E-011  (Modified Grain method)
        Subcooled liquid VP: 9E-009 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):  0.279
           log Kow used: 4.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.14839 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Schiff Bases
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.99E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.231E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.97  (KowWin est)
      Log Kaw used:  -10.913  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.883
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6240
       Biowin2 (Non-Linear Model)     :   0.3058
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1785  (months      )
       Biowin4 (Primary Survey Model) :   3.0408  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3486
       Biowin6 (MITI Non-Linear Model):   0.0011
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3599
     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):  1.2E-006 Pa (9E-009 mm Hg)
      Log Koa (Koawin est  ): 15.883
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.5 
           Octanol/air (Koa) model:  1.87E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 204.4696 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.628 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.305E+005
          Log Koc:  5.919 
    
     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 = 3.129 (BCF = 1346)
           log Kow used: 4.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.749E+009  hours   (1.562E+008 days)
        Half-Life from Model Lake : 4.089E+010  hours   (1.704E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              76.73  percent
        Total biodegradation:        0.67  percent
        Total sludge adsorption:    76.06  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       0.000169        1.26         1000       
       Water     6.29            1.44e+003    1000       
       Soil      75.7            2.88e+003    1000       
       Sediment  18              1.3e+004     0          
         Persistence Time: 3.45e+003 hr
    
    
    
    
                        

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