ChemSpider 2D Image | N-[(E)-(9-Ethyl-9H-carbazol-3-yl)methylene]-4-phenoxyaniline | C27H22N2O

N-[(E)-(9-Ethyl-9H-carbazol-3-yl)methylene]-4-phenoxyaniline

  • Molecular FormulaC27H22N2O
  • Average mass390.476 Da
  • Monoisotopic mass390.173218 Da
  • ChemSpider ID3726480

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(9-Ethyl-9H-carbazol-3-yl)-N-(4-phenoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(9-Ethyl-9H-carbazol-3-yl)-N-(4-phenoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-1-(9-Éthyl-9H-carbazol-3-yl)-N-(4-phénoxyphényl)méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(9-ethyl-9H-carbazol-3-yl)methylene]-4-phenoxy- [ACD/Index Name]
N-[(E)-(9-Ethyl-9H-carbazol-3-yl)methylene]-4-phenoxyaniline
(1E)-1-(9-ETHYL-9H-CARBAZOL-3-YL)-N-(4-PHENOXYPHENYL)METHANIMINE
(1E)-1-(9-ETHYLCARBAZOL-3-YL)-N-(4-PHENOXYPHENYL)METHANIMINE
(9-Ethyl-9H-carbazol-3-ylmethylene)-(4-phenoxy-phenyl)-amine
(E)-N-((9-ethyl-9H-carbazol-3-yl)methylene)-4-phenoxyaniline
[(1E)-(9-ethyl-9H-carbazol-3-yl)methylene](4-phenoxyphenyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/10078013 [DBID]
ZINC03161946 [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: 542.0±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.6±29.0 °C
    Index of Refraction: 1.627
    Molar Refractivity: 122.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.10
    ACD/LogD (pH 5.5): 6.47
    ACD/BCF (pH 5.5): 48377.32
    ACD/KOC (pH 5.5): 78425.08
    ACD/LogD (pH 7.4): 6.47
    ACD/BCF (pH 7.4): 48529.95
    ACD/KOC (pH 7.4): 78672.51
    Polar Surface Area: 27 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 345.5±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) =  7.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-011  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  8.897e-005
       log Kow used: 7.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.59  (KowWin est)
  Log Kaw used:  -6.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6164
   Biowin2 (Non-Linear Model)     :   0.3292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0453  (months      )
   Biowin4 (Primary Survey Model) :   3.0784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1676
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3900
 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):  5.16E-007 Pa (3.87E-009 mm Hg)
  Log Koa (Koawin est  ): 14.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81 
       Octanol/air (Koa) model:  58.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7935 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.034E+006
      Log Koc:  6.956 

 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 = 3.996 (BCF = 9901)
       log Kow used: 7.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.907E+005  hours   (1.211E+004 days)
    Half-Life from Model Lake : 3.171E+006  hours   (1.321E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0116          1.22         1000       
   Water     1.43            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

    Click to predict properties on the Chemicalize site


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