ChemSpider 2D Image | 1-(9H-Carbazol-9-yl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)ethanone | C23H20N2O

1-(9H-Carbazol-9-yl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)ethanone

  • Molecular FormulaC23H20N2O
  • Average mass340.418 Da
  • Monoisotopic mass340.157562 Da
  • ChemSpider ID660255

More details:

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

1-(9H-Carbazol-9-yl)-2-(3,4-dihydro-2(1H)-isochinolinyl)ethanon [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-2-(3,4-dihydro-2(1H)-isoquinoléinyl)éthanone [French] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)ethanone [ACD/IUPAC Name]
Ethanone, 1-(9H-carbazol-9-yl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]
1-(9H-carbazol-9-yl)-2-(3,4-dihydroisoquinolin-2(1H)-yl)ethanone
1-carbazol-9-yl-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one
1-carbazol-9-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
1-Carbazol-9-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
522659-61-6 [RN]
9-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-9H-carbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0082157 [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: 483.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.4±26.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1474.06
    ACD/KOC (pH 5.5): 4828.34
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 3996.06
    ACD/KOC (pH 7.4): 13089.29
    Polar Surface Area: 25 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 279.0±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-008 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):  0.6849
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6450
   Biowin2 (Non-Linear Model)     :   0.3143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0630  (months      )
   Biowin4 (Primary Survey Model) :   3.2055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2025
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1750
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  3.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6772 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.976E+005
      Log Koc:  5.474 

 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 = 1.918 (BCF = 82.88)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.506E+008  hours   (1.044E+007 days)
    Half-Life from Model Lake : 2.734E+009  hours   (1.139E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00126         2.2          1000       
   Water     9.5             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.636           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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