ChemSpider 2D Image | 4-(dimethylamino)benzaldehyde (4-methyl-6-phenyl-2-pyrimidinyl)hydrazone | C20H21N5

4-(dimethylamino)benzaldehyde (4-methyl-6-phenyl-2-pyrimidinyl)hydrazone

  • Molecular FormulaC20H21N5
  • Average mass331.414 Da
  • Monoisotopic mass331.179688 Da
  • ChemSpider ID7884066

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(dimethylamino)benzaldehyde (4-methyl-6-phenyl-2-pyrimidinyl)hydrazone
Benzaldehyde, 4-(dimethylamino)-, 2-(4-methyl-6-phenyl-2-pyrimidinyl)hydrazone [ACD/Index Name]
N,N-Dimethyl-4-{(E)-[(4-methyl-6-phenyl-2-pyrimidinyl)hydrazono]methyl}anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-{(E)-[(4-methyl-6-phenyl-2-pyrimidinyl)hydrazono]methyl}aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-{(E)-[(4-méthyl-6-phényl-2-pyrimidinyl)hydrazono]méthyl}aniline [French] [ACD/IUPAC Name]
N,N-Dimethyl-4-{(E)-[(4-methyl-6-phenylpyrimidin-2-yl)hydrazono]methyl}aniline
342388-35-6 [RN]
Dimethyl-{4-[(4-methyl-6-phenyl-pyrimidin-2-yl)-hydrazonomethyl]-phenyl}-amine
N,N-dimethyl-4-{(E)-[2-(4-methyl-6-phenylpyrimidin-2-yl)hydrazinylidene]methyl}aniline
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-phenylpyrimidin-2-amine

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

AE-848/33202037 [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: 540.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.5±30.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 704.72
    ACD/KOC (pH 5.5): 3785.72
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 716.43
    ACD/KOC (pH 7.4): 3848.64
    Polar Surface Area: 53 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 296.0±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  6.281
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5673
   Biowin2 (Non-Linear Model)     :   0.1759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1591  (months      )
   Biowin4 (Primary Survey Model) :   3.0179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2440
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4727
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 11.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6056 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.187E+005
      Log Koc:  5.074 

 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 = 2.100 (BCF = 125.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+006  hours   (4.19E+004 days)
    Half-Life from Model Lake : 1.097E+007  hours   (4.571E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0215          1.25         1000       
   Water     12              1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  1.48            1.3e+004     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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