ChemSpider 2D Image | MFCD00026792 | C17H20N2O

MFCD00026792

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID123416

  • Double-bond stereo - Double-bond stereo

More details:

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

15484-93-2 [RN]
4-((E)-[(4-Ethoxyphenyl)imino]methyl)-N,N-dimethylaniline
4-{(E)-[(4-Ethoxyphenyl)imino]methyl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{(E)-[(4-Ethoxyphenyl)imino]methyl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{(E)-[(4-Éthoxyphényl)imino]méthyl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[(E)-[(4-ethoxyphenyl)imino]methyl]-N,N-dimethyl- [ACD/Index Name]
MFCD00026792
p-Dimethylaminobenzylidene p-Phenetidine
[4-(dimethylamino)benzylidene](4-ethoxyphenyl)amine
{4-[(1E)-2-(4-ethoxyphenyl)-2-azavinyl]phenyl}dimethylamine
More...

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

EU-0001007 [DBID]
ZINC00243097 [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: 424.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.3±24.6 °C
Index of Refraction: 1.535
Molar Refractivity: 83.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 146.69
ACD/KOC (pH 5.5): 982.89
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 324.19
ACD/KOC (pH 7.4): 2172.15
Polar Surface Area: 25 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 34.6±7.0 dyne/cm
Molar Volume: 268.7±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-006  (Modified Grain method)
    Subcooled liquid VP: 4.71E-005 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):  7.887
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5464
   Biowin2 (Non-Linear Model)     :   0.3150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1308
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0038
 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):  0.00628 Pa (4.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000478 
       Octanol/air (Koa) model:  0.000436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  0.0337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6430 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.274E+004
      Log Koc:  4.105 

 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 = 2.342 (BCF = 219.9)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7799  hours   (325 days)
    Half-Life from Model Lake : 8.522E+004  hours   (3551 days)

 Removal In Wastewater Treatment:
    Total removal:              27.84  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0499          1.22         1000       
   Water     16.9            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.54            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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