ChemSpider 2D Image | 4-(dimethylamino)benzaldehyde [4-anilino-6-(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone | C23H28N8

4-(dimethylamino)benzaldehyde [4-anilino-6-(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone

  • Molecular FormulaC23H28N8
  • Average mass416.522 Da
  • Monoisotopic mass416.243683 Da
  • ChemSpider ID7940248

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(dimethylamino)benzaldehyde [4-anilino-6-(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone
4-{(2E)-2-[4-(Dimethylamino)benzyliden]hydrazino}-N-phenyl-6-(1-piperidinyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-{(2E)-2-[4-(Dimethylamino)benzylidene]hydrazino}-N-phenyl-6-(1-piperidinyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-{(2E)-2-[4-(Diméthylamino)benzylidène]hydrazino}-N-phényl-6-(1-pipéridinyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(dimethylamino)-, 2-[4-(phenylamino)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 633.5±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.9±32.1 °C
Index of Refraction: 1.660
Molar Refractivity: 124.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 32.78
ACD/KOC (pH 5.5): 220.24
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 291.78
ACD/KOC (pH 7.4): 1960.27
Polar Surface Area: 82 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 336.6±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-012  (Modified Grain method)
    Subcooled liquid VP: 9.35E-010 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):  0.03063
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.052E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0426
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5098  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5739
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0365
 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):  1.25E-007 Pa (9.35E-010 mm Hg)
  Log Koa (Koawin est  ): 17.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  1.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.0768 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.608E+006
      Log Koc:  6.664 

 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 = 3.395 (BCF = 2486)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.198E+010  hours   (2.999E+009 days)
    Half-Life from Model Lake : 7.853E+011  hours   (3.272E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       2.84e-005       1.12         1000       
   Water     1.57            4.32e+003    1000       
   Soil      65.5            8.64e+003    1000       
   Sediment  32.9            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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