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Search term: MF = 'C_{23}H_{22}N_{2}'

ChemSpider 2D Image | N-[(E)-(9-Ethyl-9H-carbazol-3-yl)methylene]-3,5-dimethylaniline | C23H22N2

N-[(E)-(9-Ethyl-9H-carbazol-3-yl)methylene]-3,5-dimethylaniline

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID1030744
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-(3,5-Dimethylphenyl)-1-(9-ethyl-9H-carbazol-3-yl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(3,5-Dimethylphenyl)-1-(9-ethyl-9H-carbazol-3-yl)methanimine [ACD/IUPAC Name]
(E)-N-(3,5-Diméthylphényl)-1-(9-éthyl-9H-carbazol-3-yl)méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(9-ethyl-9H-carbazol-3-yl)methylene]-3,5-dimethyl- [ACD/Index Name]
N-[(E)-(9-Ethyl-9H-carbazol-3-yl)methylene]-3,5-dimethylaniline
(3,5-Dimethyl-phenyl)-(9-ethyl-9H-carbazol-3-ylmethylene)-amine
(3,5-dimethylphenyl)[(1E)-(9-ethyl-9H-carbazol-3-yl)methylene]amine
(3,5-dimethylphenyl)[(9-ethyl-9H-carbazol-3-yl)methylene]amine
(E)-N-((9-ethyl-9H-carbazol-3-yl)methylene)-3,5-dimethylaniline
3-[(1E)-2-(3,5-dimethylphenyl)-2-azavinyl]-9-ethylcarbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11450280 [DBID]
ZINC01001763 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 489.5±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: 249.8±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 104.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20557.49
ACD/KOC (pH 5.5): 42369.17
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20849.02
ACD/KOC (pH 7.4): 42970.00
Polar Surface Area: 17 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 301.6±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  0.001442
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -5.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4962
   Biowin2 (Non-Linear Model)     :   0.0632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0733  (months      )
   Biowin4 (Primary Survey Model) :   2.9517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1387
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9571
 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):  3.6E-005 Pa (2.7E-007 mm Hg)
  Log Koa (Koawin est  ): 11.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.0655 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.527E+006
      Log Koc:  6.184 

 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 = 4.407 (BCF = 2.554e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4767  hours   (198.6 days)
    Half-Life from Model Lake : 5.215E+004  hours   (2173 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.0123          1.22         1000       
   Water     1.8             1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.46e+003 hr




                    

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