ChemSpider 2D Image | 3,3'-Bicarbazole | C24H16N2

3,3'-Bicarbazole

  • Molecular FormulaC24H16N2
  • Average mass332.397 Da
  • Monoisotopic mass332.131348 Da
  • ChemSpider ID11239059

More details:

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

1984-49-2 [RN]
3,3'-Bi-9H-carbazole [ACD/Index Name]
3,3'-Bicarbazole
9H,9'H-3,3'-Bicarbazol [German] [ACD/IUPAC Name]
9H,9'H-3,3'-Bicarbazole [ACD/IUPAC Name]
9H,9'H-3,3'-Bicarbazole [French] [ACD/IUPAC Name]
MFCD11046470 [MDL number]
"9H,9`H-3,3`-BICARBAZOLE"
"9H,9`H-3,3`-BICARBAZOLE"|"9H,9`H-3,3`-BICARBAZOLE"
[1984-49-2] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 656.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 307.7±15.8 °C
    Index of Refraction: 1.854
    Molar Refractivity: 111.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.98
    ACD/LogD (pH 5.5): 6.35
    ACD/BCF (pH 5.5): 39254.01
    ACD/KOC (pH 5.5): 67590.47
    ACD/LogD (pH 7.4): 6.35
    ACD/BCF (pH 7.4): 39254.05
    ACD/KOC (pH 7.4): 67590.55
    Polar Surface Area: 32 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 247.8±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.62E-009 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):  0.0023
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -10.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1218
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1947  (months      )
   Biowin4 (Primary Survey Model) :   3.1514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4771
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0556
 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):  2.16E-007 Pa (1.62E-009 mm Hg)
  Log Koa (Koawin est  ): 16.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.9 
       Octanol/air (Koa) model:  7.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.865E+006
      Log Koc:  6.687 

 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 = 4.192 (BCF = 1.557e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.589E+008  hours   (2.329E+007 days)
    Half-Life from Model Lake : 6.097E+009  hours   (2.54E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.00304         1.28         1000       
   Water     1.85            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  54.7            1.3e+004     0          
     Persistence Time: 5.3e+003 hr

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