ChemSpider 2D Image | 9-(2-(Dibenzylamino)ethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one | C29H30N2O

9-(2-(Dibenzylamino)ethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

  • Molecular FormulaC29H30N2O
  • Average mass422.561 Da
  • Monoisotopic mass422.235809 Da
  • ChemSpider ID1264615

More details:

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

1H-Carbazol-1-one, 9-[2-[bis(phenylmethyl)amino]ethyl]-2,3,4,9-tetrahydro-6-methyl- [ACD/Index Name]
9-(2-(Dibenzylamino)ethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
9-[2-(Dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-on [German] [ACD/IUPAC Name]
9-[2-(Dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one [ACD/IUPAC Name]
9-[2-(Dibenzylamino)éthyl]-6-méthyl-2,3,4,9-tétrahydro-1H-carbazol-1-one [French] [ACD/IUPAC Name]
MFCD00337861 [MDL number]
300801-39-2 [RN]
9-[2-(Dibenzylamino)ethyl]-6-methyl-2,3,4
9-[2-(dibenzylamino)ethyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
9-{2-[bisbenzylamino]ethyl}-6-methyl-2,3,4,9-tetrahydro-4aH-carbazol-1-one

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

CBDivE_015619 [DBID]
ChemDiv3_005439 [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: 597.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.2±26.8 °C
    Index of Refraction: 1.623
    Molar Refractivity: 132.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.34
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 929.33
    ACD/KOC (pH 5.5): 1456.84
    ACD/LogD (pH 7.4): 6.29
    ACD/BCF (pH 7.4): 30999.04
    ACD/KOC (pH 7.4): 48594.79
    Polar Surface Area: 25 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 374.5±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-012  (Modified Grain method)
    Subcooled liquid VP: 4.13E-010 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):  0.03073
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057353 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.004E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7135
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8824  (months      )
   Biowin4 (Primary Survey Model) :   2.8006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3926
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1312
 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):  5.51E-008 Pa (4.13E-010 mm Hg)
  Log Koa (Koawin est  ): 18.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.5 
       Octanol/air (Koa) model:  4.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.5222 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.721 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.208E+007
      Log Koc:  7.344 

 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 = 3.749 (BCF = 5610)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+010  hours   (4.776E+008 days)
    Half-Life from Model Lake :  1.25E+011  hours   (5.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.000761        0.824        1000       
   Water     1.37            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 5.89e+003 hr

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