ChemSpider 2D Image | 3-Chloro-N-[(E)-(9-ethyl-9H-carbazol-3-yl)methylene]-2-methylaniline | C22H19ClN2

3-Chloro-N-[(E)-(9-ethyl-9H-carbazol-3-yl)methylene]-2-methylaniline

  • Molecular FormulaC22H19ClN2
  • Average mass346.853 Da
  • Monoisotopic mass346.123688 Da
  • ChemSpider ID1679082

  • Double-bond stereo - Double-bond stereo

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

(E)-N-(3-Chlor-2-methylphenyl)-1-(9-ethyl-9H-carbazol-3-yl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(3-Chloro-2-methylphenyl)-1-(9-ethyl-9H-carbazol-3-yl)methanimine [ACD/IUPAC Name]
(E)-N-(3-Chloro-2-méthylphényl)-1-(9-éthyl-9H-carbazol-3-yl)méthanimine [French] [ACD/IUPAC Name]
3-Chloro-N-[(E)-(9-ethyl-9H-carbazol-3-yl)methylene]-2-methylaniline
Benzenamine, 3-chloro-N-[(1E)-(9-ethyl-9H-carbazol-3-yl)methylene]-2-methyl- [ACD/Index Name]
(1E)-N-(3-CHLORO-2-METHYLPHENYL)-1-(9-ETHYL-9H-CARBAZOL-3-YL)METHANIMINE
(1E)-N-(3-CHLORO-2-METHYLPHENYL)-1-(9-ETHYLCARBAZOL-3-YL)METHANIMINE
(3-Chloro-2-methyl-phenyl)-(9-ethyl-9H-carbazol-3-ylmethylene)-amine
(3-chloro-2-methylphenyl)[(1E)-(9-ethyl-9H-carbazol-3-yl)methylene]amine
(3-chloro-2-methylphenyl)[(9-ethyl-9H-carbazol-3-yl)methylene]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02891382 [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: 490.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 250.1±28.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 6.48
    ACD/BCF (pH 5.5): 49176.78
    ACD/KOC (pH 5.5): 79336.53
    ACD/LogD (pH 7.4): 6.48
    ACD/BCF (pH 7.4): 49362.38
    ACD/KOC (pH 7.4): 79635.96
    Polar Surface Area: 17 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 41.9±7.0 dyne/cm
    Molar Volume: 295.7±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.0008988
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -5.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2494
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8964  (months      )
   Biowin4 (Primary Survey Model) :   2.8254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2347
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9876
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 11.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.9295 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): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.591E+006
      Log Koc:  6.202 

 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 = 4.482 (BCF = 3.034e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7320  hours   (305 days)
    Half-Life from Model Lake : 8.001E+004  hours   (3334 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0121          1.22         1000       
   Water     1.72            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.3            1.3e+004     0          
     Persistence Time: 4.52e+003 hr

    Click to predict properties on the Chemicalize site


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