ChemSpider 2D Image | 4-{(E)-[2-(4-Methoxyphenyl)-4H-chromen-4-ylidene]amino}-N-phenylaniline | C28H22N2O2

4-{(E)-[2-(4-Methoxyphenyl)-4H-chromen-4-ylidene]amino}-N-phenylaniline

  • Molecular FormulaC28H22N2O2
  • Average mass418.487 Da
  • Monoisotopic mass418.168121 Da
  • ChemSpider ID1323420

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenediamine, N1-[(4E)-2-(4-methoxyphenyl)-4H-1-benzopyran-4-ylidene]-N4-phenyl- [ACD/Index Name]
4-{(E)-[2-(4-Methoxyphenyl)-4H-chromen-4-yliden]amino}-N-phenylanilin [German] [ACD/IUPAC Name]
4-{(E)-[2-(4-Methoxyphenyl)-4H-chromen-4-ylidene]amino}-N-phenylaniline [ACD/IUPAC Name]
4-{(E)-[2-(4-Méthoxyphényl)-4H-chromén-4-ylidène]amino}-N-phénylaniline [French] [ACD/IUPAC Name]
(E)-N1-(2-(4-methoxyphenyl)-4H-chromen-4-ylidene)-N4-phenylbenzene-1,4-diamine
799826-13-4 [RN]
N-[(4E)-2-(4-methoxyphenyl)-4H-chromen-4-ylidene]-N'-phenylbenzene-1,4-diamine
N-[2-(4-Methoxy-phenyl)-chromen-4-ylidene]-N'-phenyl-benzene-1,4-diamine

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

ZINC01932825 [DBID]
ZINC05035142 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 581.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.7±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 127.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.99
    ACD/LogD (pH 5.5): 6.25
    ACD/BCF (pH 5.5): 31386.56
    ACD/KOC (pH 5.5): 53657.98
    ACD/LogD (pH 7.4): 6.36
    ACD/BCF (pH 7.4): 40112.80
    ACD/KOC (pH 7.4): 68576.22
    Polar Surface Area: 43 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 361.9±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  0.001493
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044574 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.8107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0452  (months      )
   Biowin4 (Primary Survey Model) :   3.2947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1538
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6429
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  1.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.7296 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.765 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.929E+006
      Log Koc:  6.951 

 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 = 4.459 (BCF = 2.877e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+008  hours   (4.799E+006 days)
    Half-Life from Model Lake : 1.256E+009  hours   (5.235E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00546         0.665        1000       
   Water     1.44            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

    Click to predict properties on the Chemicalize site


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