ChemSpider 2D Image | N,N-Dimethyl-4-{(E)-[(4-methylphenyl)imino]methyl}aniline | C16H18N2

N,N-Dimethyl-4-{(E)-[(4-methylphenyl)imino]methyl}aniline

  • Molecular FormulaC16H18N2
  • Average mass238.327 Da
  • Monoisotopic mass238.147003 Da
  • ChemSpider ID799248

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenamine, N,N-dimethyl-4-[(E)-[(4-methylphenyl)imino]methyl]- [ACD/Index Name]
N,N-Dimethyl-4-{(E)-[(4-methylphenyl)imino]methyl}anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-{(E)-[(4-methylphenyl)imino]methyl}aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-{(E)-[(4-méthylphényl)imino]méthyl}aniline [French] [ACD/IUPAC Name]
(E)-N,N-dimethyl-4-((p-tolylimino)methyl)aniline
17087-90-0 [RN]
193892-30-7 [RN]
Benzenamine, N,N-dimethyl-4-[[(4-methylphenyl)imino]methyl]- [ACD/Index Name]
N,N-dimethyl-4-((p-tolylimino)methyl)aniline

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

MLS000554268 [DBID]
SMR000146585 [DBID]
ZINC00500747 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 389.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.3±25.9 °C
    Index of Refraction: 1.544
    Molar Refractivity: 77.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 324.49
    ACD/KOC (pH 5.5): 1894.62
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 530.13
    ACD/KOC (pH 7.4): 3095.33
    Polar Surface Area: 16 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 33.9±7.0 dyne/cm
    Molar Volume: 246.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000172 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):  12.16
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.052E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -4.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4835
   Biowin2 (Non-Linear Model)     :   0.1170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0165
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5000
 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):  0.0229 Pa (0.000172 mm Hg)
  Log Koa (Koawin est  ): 8.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  2.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0047 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.00236 

 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): 0.00753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.571E+004
      Log Koc:  4.196 

 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 = 2.323 (BCF = 210.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      524.1  hours   (21.84 days)
    Half-Life from Model Lake :       5846  hours   (243.6 days)

 Removal In Wastewater Treatment:
    Total removal:              27.03  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.67  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0551          1.25         1000       
   Water     17.2            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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