ChemSpider 2D Image | 3-Phenyl-2,3,4,9-tetrahydro-1H-carbazole | C18H17N

3-Phenyl-2,3,4,9-tetrahydro-1H-carbazole

  • Molecular FormulaC18H17N
  • Average mass247.334 Da
  • Monoisotopic mass247.136093 Da
  • ChemSpider ID9761605

More details:

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

1H-Carbazole, 2,3,4,9-tetrahydro-3-phenyl- [ACD/Index Name]
3-Phenyl-2,3,4,9-tetrahydro-1H-carbazol [German] [ACD/IUPAC Name]
3-Phenyl-2,3,4,9-tetrahydro-1H-carbazole [ACD/IUPAC Name]
3-Phényl-2,3,4,9-tétrahydro-1H-carbazole [French] [ACD/IUPAC Name]
890131-57-4 [RN]
MFCD06755902 [MDL number]
VS-09963

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 411.9±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 180.4±15.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 79.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 5.25
    ACD/BCF (pH 5.5): 5796.14
    ACD/KOC (pH 5.5): 17188.82
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5796.15
    ACD/KOC (pH 7.4): 17188.86
    Polar Surface Area: 16 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 212.9±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-007  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  0.3635
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-008  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.751E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -5.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9219
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0512
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2496
 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):  0.000943 Pa (7.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  0.0396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.76 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.2717 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 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 = 3.653 (BCF = 4500)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.581E+004  hours   (2325 days)
    Half-Life from Model Lake : 6.089E+005  hours   (2.537E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0209          1.22         1000       
   Water     5.76            900          1000       
   Soil      45.7            1.8e+003     1000       
   Sediment  48.5            8.1e+003     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement