ChemSpider 2D Image | 2,3,4,5,6,7-Hexamethyl-9-phenyl-9H-carbazole | C24H25N

2,3,4,5,6,7-Hexamethyl-9-phenyl-9H-carbazole

  • Molecular FormulaC24H25N
  • Average mass327.462 Da
  • Monoisotopic mass327.198700 Da
  • ChemSpider ID9476848

More details:

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

2,3,4,5,6,7-Hexamethyl-9-phenyl-9H-carbazol [German] [ACD/IUPAC Name]
2,3,4,5,6,7-Hexamethyl-9-phenyl-9H-carbazole [ACD/IUPAC Name]
2,3,4,5,6,7-Hexaméthyl-9-phényl-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole, 2,3,4,5,6,7-hexamethyl-9-phenyl- [ACD/Index Name]
2,3,4,5,6,7-HEXAMETHYL-9-PHENYLCARBAZOLE
834899-02-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 513.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.6±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 105.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.96
ACD/LogD (pH 5.5): 7.62
ACD/BCF (pH 5.5): 363741.97
ACD/KOC (pH 5.5): 332651.03
ACD/LogD (pH 7.4): 7.62
ACD/BCF (pH 7.4): 363741.97
ACD/KOC (pH 7.4): 332651.03
Polar Surface Area: 5 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 34.3±7.0 dyne/cm
Molar Volume: 310.4±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) =  8.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.87E-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):  5.588e-005
       log Kow used: 8.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-010  atm-m3/mole
   Group Method:   1.02E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.945E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.28  (KowWin est)
  Log Kaw used:  -7.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0478
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0484  (months      )
   Biowin4 (Primary Survey Model) :   2.9690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0442
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8444
 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):  1.18E-005 Pa (8.87E-008 mm Hg)
  Log Koa (Koawin est  ): 15.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  2.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2034 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.079E+006
      Log Koc:  6.958 

 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 = 3.058 (BCF = 1144)
       log Kow used: 8.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.039E+004  hours   (432.9 days)
    Half-Life from Model Lake : 1.135E+005  hours   (4729 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0119          1.26         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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