ChemSpider 2D Image | N-Benzyl-1,2,3,4-tetrahydrocarbazole | C19H19N

N-Benzyl-1,2,3,4-tetrahydrocarbazole

  • Molecular FormulaC19H19N
  • Average mass261.361 Da
  • Monoisotopic mass261.151764 Da
  • ChemSpider ID1151446

More details:

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

17017-63-9 [RN]
1H-Carbazole, 2,3,4,9-tetrahydro-9-(phenylmethyl)- [ACD/Index Name]
9-Benzyl-2,3,4,9-tetrahydro-1H-carbazol [German] [ACD/IUPAC Name]
9-Benzyl-2,3,4,9-tetrahydro-1H-carbazole [ACD/IUPAC Name]
9-Benzyl-2,3,4,9-tétrahydro-1H-carbazole [French] [ACD/IUPAC Name]
N-Benzyl-1,2,3,4-tetrahydrocarbazole
1H-Carbazole,2,3,4,9-tetrahydro-9-(phenylmethyl)-
216-933-3 [EINECS]
9-benzyl-1,2,3,4-tetrahydrocarbazole
MFCD00427283

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

BAS 00085296 [DBID]
EU-0016204 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.6±24.0 °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: 230.0±22.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.88
    ACD/BCF (pH 5.5): 17202.25
    ACD/KOC (pH 5.5): 37447.18
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 17202.25
    ACD/KOC (pH 7.4): 37447.18
    Polar Surface Area: 5 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 235.2±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-005 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):  0.08958
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.461E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -4.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8605
   Biowin2 (Non-Linear Model)     :   0.9047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1191
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2955
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.00776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.383 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.9028 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.031E+005
      Log Koc:  5.905 

 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 = 4.131 (BCF = 1.353e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        659  hours   (27.46 days)
    Half-Life from Model Lake :       7324  hours   (305.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.0213          1.22         1000       
   Water     3.16            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  64.4            8.1e+003     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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