ChemSpider 2D Image | 4-dimethylaminobenzylideneaniline | C15H16N2

4-dimethylaminobenzylideneaniline

  • Molecular FormulaC15H16N2
  • Average mass224.301 Da
  • Monoisotopic mass224.131348 Da
  • ChemSpider ID204209
  • Double-bond stereo - Double-bond stereo


More details:






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

4-dimethylaminobenzylideneaniline
889-37-2 [RN]
Benzenamine, N,N-dimethyl-4-[(E)-(phenylimino)methyl]- [ACD/Index Name]
N-(4-Dimethylaminobenzylidene)aniline
N,N-Dimethyl-4-[(E)-(phenylimino)methyl]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(E)-(phenylimino)methyl]aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-[(E)-(phénylimino)méthyl]aniline [French] [ACD/IUPAC Name]
N,N-Dimethyl-α-phenylimino-p-toluidine
N-[p-(Dimethylamino)benzylidene]aniline
p-Toluidine, N,N-dimethyl-α- (phenylimino)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS019235 [DBID]
AIDS-019235 [DBID]
ChemDiv3_000332 [DBID]
EU-0000484 [DBID]
MLS000518869 [DBID]
NSC108327 [DBID]
NSC33540 [DBID]
SMR000129289 [DBID]
ZINC00236796 [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: 363.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.8±23.2 °C
Index of Refraction: 1.547
Molar Refractivity: 73.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 253.57
ACD/KOC (pH 5.5): 1740.46
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.81
ACD/KOC (pH 7.4): 2071.56
Polar Surface Area: 16 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 230.8±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000332 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):  42.48
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.767E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -4.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5636
   Biowin2 (Non-Linear Model)     :   0.3543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0250
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0055
 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):  0.0443 Pa (0.000332 mm Hg)
  Log Koa (Koawin est  ): 7.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-005 
       Octanol/air (Koa) model:  9.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00244 
       Mackay model           :  0.00539 
       Octanol/air (Koa) model:  0.000738 

 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): 0.00392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9702
      Log Koc:  3.987 

 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 = 1.902 (BCF = 79.77)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      563.6  hours   (23.48 days)
    Half-Life from Model Lake :       6274  hours   (261.4 days)

 Removal In Wastewater Treatment:
    Total removal:              10.65  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0575          1.26         1000       
   Water     18.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1               8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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