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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