Benzo(a)carbazole

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  233 °C Oakwood 180971

Gas Chromatography

Retention Index (Kovats):

2067 (estimated with error: 174) NIST Spectra mainlib_138145, replib_250334, replib_154139

Retention Index (Lee):

403.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 50 C; End T: 300 C; CAS no: 239010; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Durlak, S.K.; Biswas, P.; Shi, J.; Bernhard, M.J., Characterization of polycyclic aromatic hydrocarbon particulate and gaseous emissions from polystyrene combustion, Environ. Sci. Technol., 32, 1998, 2301-2307.) NIST Spectra nist ri

400 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 239010; Active phase: SE-54; Data type: Lee RI; Authors: Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 591, 1992, 287-295.) NIST Spectra nist ri

402.22 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 239010; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri

401.81 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 239010; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri

Retention Index (Normal Alkane):

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

Density:	1.3±0.1 g/cm³
Boiling Point:	456.1±14.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	68.9±3.0 kJ/mol
Flash Point:	207.9±12.7 °C
Index of Refraction:	1.823
Molar Refractivity:	74.2±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	4.95
ACD/LogD (pH 5.5):	4.87
ACD/BCF (pH 5.5):	2979.91
ACD/KOC (pH 5.5):	10676.50
ACD/LogD (pH 7.4):	4.87
ACD/BCF (pH 7.4):	2979.91
ACD/KOC (pH 7.4):	10676.50
Polar Surface Area:	16 Å²
Polarizability:	29.4±0.5 10^-24cm³
Surface Tension:	62.6±3.0 dyne/cm
Molar Volume:	170.1±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-007  (Modified Grain method)
    Subcooled liquid VP: 4.46E-006 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):  0.4763
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-009  atm-m3/mole
   Group Method:   3.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -6.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0132
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9197  (months      )
   Biowin4 (Primary Survey Model) :   2.8320  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1479
   Biowin6 (MITI Non-Linear Model):   0.0727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  0.000595 Pa (4.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  0.0183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0001 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.221 (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 = 2.693 (BCF = 493.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.438E+004  hours   (1016 days)
    Half-Life from Model Lake : 2.661E+005  hours   (1.109E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0957          9.17         1000       
   Water     9.79            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  7.83            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

Click to predict properties on the Chemicalize site

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Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

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