ChemSpider 2D Image | 5H,6H,11H-BENZO[A]CARBAZOLE | C16H13N

5H,6H,11H-BENZO[A]CARBAZOLE

  • Molecular FormulaC16H13N
  • Average mass219.281 Da
  • Monoisotopic mass219.104797 Da
  • ChemSpider ID262752

More details:

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

21064-49-3 [RN]
5,11-DIHYDRO-6H-BENZO(A)CARBAZOLE
5,11-Dihydro-6H-benzo[a]carbazole
5H,6H,11H-BENZO[A]CARBAZOLE
5H-Benzo[a]carbazole, 6,11-dihydro- [ACD/Index Name]
6,11-Dihydro-5H-benzo[a]carbazol [German] [ACD/IUPAC Name]
6,11-Dihydro-5H-benzo[a]carbazole [ACD/IUPAC Name]
6,11-Dihydro-5H-benzo[a]carbazole [French] [ACD/IUPAC Name]
MFCD00220068 [MDL number]
"5H,6H,11H-BENZO[A]CARBAZOLE"
More...

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

AE-473/30516010 [DBID]
BAS 00009669 [DBID]
EU-0078364 [DBID]
Maybridge1_006237 [DBID]
NSC168810 [DBID]
ZINC01023865 [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: 423.9±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 190.6±12.7 °C
    Index of Refraction: 1.722
    Molar Refractivity: 70.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2933.77
    ACD/KOC (pH 5.5): 10557.93
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2933.77
    ACD/KOC (pH 7.4): 10557.93
    Polar Surface Area: 16 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 178.5±3.0 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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.1E-005 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):  0.2141
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-008  atm-m3/mole
   Group Method:   2.50E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.528E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -5.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7525
   Biowin2 (Non-Linear Model)     :   0.7406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0141
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1709
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4245 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+005
      Log Koc:  5.107 

 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 = 2.997 (BCF = 992.6)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.468E+004  hours   (1445 days)
    Half-Life from Model Lake : 3.785E+005  hours   (1.577E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0356          1.24         1000       
   Water     12.5            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  18.4            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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