ChemSpider 2D Image | N-[(9-ethylcarbazol-3-yl)methyl]aniline | C21H20N2

N-[(9-ethylcarbazol-3-yl)methyl]aniline

  • Molecular FormulaC21H20N2
  • Average mass300.397 Da
  • Monoisotopic mass300.162659 Da
  • ChemSpider ID1682910

More details:

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

9H-Carbazole-3-methanamine, 9-ethyl-N-phenyl- [ACD/Index Name]
N-[(9-Ethyl-9H-carbazol-3-yl)methyl]anilin [German] [ACD/IUPAC Name]
N-[(9-Ethyl-9H-carbazol-3-yl)methyl]aniline [ACD/IUPAC Name]
N-[(9-Éthyl-9H-carbazol-3-yl)méthyl]aniline [French] [ACD/IUPAC Name]
N-[(9-ethylcarbazol-3-yl)methyl]aniline
(9-Ethyl-9H-carbazol-3-ylmethyl)-phenyl-amine
418777-34-1 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 503.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.0±25.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 96.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4752.28
    ACD/KOC (pH 5.5): 14761.12
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4922.48
    ACD/KOC (pH 7.4): 15289.79
    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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-008  (Modified Grain method)
    Subcooled liquid VP: 7.69E-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):  0.0247
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10845 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.961E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -7.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2936
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1676  (months      )
   Biowin4 (Primary Survey Model) :   3.0228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3313
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5045
 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):  0.000103 Pa (7.69E-007 mm Hg)
  Log Koa (Koawin est  ): 12.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.514 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.5397 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.607 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.372E+005
      Log Koc:  5.641 

 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 = 3.433 (BCF = 2711)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+006  hours   (6.776E+004 days)
    Half-Life from Model Lake : 1.774E+007  hours   (7.392E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.00403         1.18         1000       
   Water     4.93            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 3.69e+003 hr

    Click to predict properties on the Chemicalize site


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