ChemSpider 2D Image | 3-Phenyl-9H-carbazole | C18H13N

3-Phenyl-9H-carbazole

  • Molecular FormulaC18H13N
  • Average mass243.303 Da
  • Monoisotopic mass243.104797 Da
  • ChemSpider ID13816621

More details:

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

3-Phenyl-9H-carbazol [German] [ACD/IUPAC Name]
3-Phenyl-9H-carbazole [ACD/IUPAC Name]
3-Phényl-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole, 3-phenyl- [ACD/Index Name]
[103012-26-6] [RN]
103012-26-6 [RN]
3-PHENYL-9H-CARBAZOLE|3-PHENYL-9H-CARBAZOLE
95%
DS-13435
MFCD22052094 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.3±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 213.8±12.7 °C
    Index of Refraction: 1.737
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5893.83
    ACD/KOC (pH 5.5): 17395.71
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5893.83
    ACD/KOC (pH 7.4): 17395.71
    Polar Surface Area: 16 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 201.3±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-007  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  0.0963
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.787E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -5.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5261
   Biowin2 (Non-Linear Model)     :   0.3649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0708
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3687
 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):  0.000439 Pa (3.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00684 
       Octanol/air (Koa) model:  0.0245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.198 
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  0.663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.8820 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.128E+004
      Log Koc:  4.853 

 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 = 3.193 (BCF = 1558)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+004  hours   (1354 days)
    Half-Life from Model Lake : 3.547E+005  hours   (1.478E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0368          1.4          1000       
   Water     10.6            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  27.5            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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