ChemSpider 2D Image | N-[(E)-(9-Ethyl-9H-carbazol-3-yl)methylene]aniline | C21H18N2

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

  • Molecular FormulaC21H18N2
  • Average mass298.381 Da
  • Monoisotopic mass298.147003 Da
  • ChemSpider ID1044110

  • 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-phenylmethanimin [German] [ACD/IUPAC Name]
(E)-1-(9-Ethyl-9H-carbazol-3-yl)-N-phenylmethanimine [ACD/IUPAC Name]
(E)-1-(9-Éthyl-9H-carbazol-3-yl)-N-phénylméthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(9-ethyl-9H-carbazol-3-yl)methylene]- [ACD/Index Name]
N-[(E)-(9-Ethyl-9H-carbazol-3-yl)methylene]aniline
(1E)-1-(9-ETHYL-9H-CARBAZOL-3-YL)-N-PHENYLMETHANIMINE
(1E)-1-(9-ETHYLCARBAZOL-3-YL)-N-PHENYLMETHANIMINE
(9-Ethyl-9H-carbazol-3-ylmethylene)-phenyl-amine
19850-06-7 [RN]
3-((1E)-2-phenyl-2-azavinyl)-9-ethylcarbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0018/0000844 [DBID]
CBDivE_012791 [DBID]
ZINC01051126 [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: 442.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.4±23.7 °C
Index of Refraction: 1.626
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5042.53
ACD/KOC (pH 5.5): 15517.55
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5088.15
ACD/KOC (pH 7.4): 15657.92
Polar Surface Area: 17 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 271.2±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-006 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):  0.01815
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.528E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -5.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5283
   Biowin2 (Non-Linear Model)     :   0.1608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1217
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1862
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 10.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  0.478 

 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): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.82E+005
      Log Koc:  5.765 

 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 = 3.564 (BCF = 3667)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5559  hours   (231.6 days)
    Half-Life from Model Lake : 6.079E+004  hours   (2533 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.0284          1.22         1000       
   Water     6.86            900          1000       
   Soil      45.8            1.8e+003     1000       
   Sediment  47.3            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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