ChemSpider 2D Image | MFCD00812814 | C22H19N3O

MFCD00812814

  • Molecular FormulaC22H19N3O
  • Average mass341.406 Da
  • Monoisotopic mass341.152802 Da
  • ChemSpider ID593311

  • Double-bond stereo - Double-bond stereo

More details:

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

3-{(E)-[(9-Ethyl-9H-carbazol-3-yl)methylen]amino}benzamid [German] [ACD/IUPAC Name]
3-{(E)-[(9-Ethyl-9H-carbazol-3-yl)methylene]amino}benzamide [ACD/IUPAC Name]
3-{(E)-[(9-Éthyl-9H-carbazol-3-yl)méthylène]amino}benzamide [French] [ACD/IUPAC Name]
3-{[(E)-(9-Ethyl-9H-carbazol-3-yl)methylene]amino}benzamide
3-{[(E)-(9-ethyl-9H-carbazol-3-yl)methylidene]amino}benzamide
Benzamide, 3-[[(1E)-(9-ethyl-9H-carbazol-3-yl)methylene]amino]- [ACD/Index Name]
MFCD00812814
(E)-3-(((9-ethyl-9H-carbazol-3-yl)methylene)amino)benzamide
3-((9-ETHYL-9H-CARBAZOL-3-YLMETHYLENE)-AMINO)-BENZAMIDE
3-[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00046006 [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: 536.6±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.3±29.0 °C
    Index of Refraction: 1.656
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 808.19
    ACD/KOC (pH 5.5): 4192.85
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 810.07
    ACD/KOC (pH 7.4): 4202.60
    Polar Surface Area: 60 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 281.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.1191
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -11.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5899
   Biowin2 (Non-Linear Model)     :   0.2025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1357  (months      )
   Biowin4 (Primary Survey Model) :   3.2726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1313
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8769
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 15.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  1.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.7935 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.814E+005
      Log Koc:  5.259 

 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 = 2.598 (BCF = 396.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+010  hours   (6.026E+008 days)
    Half-Life from Model Lake : 1.578E+011  hours   (6.574E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.000297        1.21         1000       
   Water     8.13            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.79            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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