ChemSpider 2D Image | N-Phenyl-4-[(E)-(3,4,5-trimethoxybenzylidene)amino]aniline | C22H22N2O3

N-Phenyl-4-[(E)-(3,4,5-trimethoxybenzylidene)amino]aniline

  • Molecular FormulaC22H22N2O3
  • Average mass362.422 Da
  • Monoisotopic mass362.163055 Da
  • ChemSpider ID894112

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenediamine, N1-phenyl-N4-[(1E)-(3,4,5-trimethoxyphenyl)methylene]- [ACD/Index Name]
N-Phenyl-4-[(E)-(3,4,5-trimethoxybenzyliden)amino]anilin [German] [ACD/IUPAC Name]
N-Phenyl-4-[(E)-(3,4,5-trimethoxybenzylidene)amino]aniline [ACD/IUPAC Name]
N-Phényl-4-[(E)-(3,4,5-triméthoxybenzylidène)amino]aniline [French] [ACD/IUPAC Name]
N-Phenyl-N'-[(E)-(3,4,5-trimethoxyphenyl)methylene]benzene-1,4-diamine
(4-anilinophenyl)(3,4,5-trimethoxybenzylidene)amine
(E)-N1-phenyl-N4-(3,4,5-trimethoxybenzylidene)benzene-1,4-diamine
{4-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]phenyl}phenylamine
1,4-benzenediamine, N-phenyl-N'-[(1E)-(3,4,5-trimethoxyphenyl)methylene]-
1,4-benzenediamine, N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methylene]-
More...

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

A1538/0066912 [DBID]
EU-0084846 [DBID]
ZINC00712931 [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: 538.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.4±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 642.78
    ACD/KOC (pH 5.5): 3238.82
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 893.17
    ACD/KOC (pH 7.4): 4500.52
    Polar Surface Area: 52 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 38.2±7.0 dyne/cm
    Molar Volume: 327.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-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):  1.957
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.606E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8651
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1109  (months      )
   Biowin4 (Primary Survey Model) :   3.4527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1438
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0551
 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  ): 13.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4288 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): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.925E+005
      Log Koc:  5.594 

 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 = 2.388 (BCF = 244.5)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+008  hours   (1.17E+007 days)
    Half-Life from Model Lake : 3.063E+009  hours   (1.276E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000207        1.26         1000       
   Water     8.51            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement