ChemSpider 2D Image | 1,2,3,4-Tetrahydro-N-methylcarbazole | C13H15N

1,2,3,4-Tetrahydro-N-methylcarbazole

  • Molecular FormulaC13H15N
  • Average mass185.265 Da
  • Monoisotopic mass185.120453 Da
  • ChemSpider ID122330

More details:

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

1,2,3,4-Tetrahydro-N-methylcarbazole
1H-Carbazole, 2,3,4,9-tetrahydro-9-methyl- [ACD/Index Name]
6303-88-4 [RN]
9-Methyl-2,3,4,9-tetrahydro-1H-carbazol [German] [ACD/IUPAC Name]
9-Methyl-2,3,4,9-tetrahydro-1H-carbazole [ACD/IUPAC Name]
9-Méthyl-2,3,4,9-tétrahydro-1H-carbazole [French] [ACD/IUPAC Name]
N-methyl-1,2,3,4-tetrahydrocarbazole
1,2,3,4-Tetrahydro-9-methylcarbazole
1H-Carbazole,2,3,4,9-tetrahydro-9-methyl-
2,3,4,9-Tetrahydro-9-methyl-1H-carbazole
More...

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

NSC10148 [DBID]
NSC42986 [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: 339.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 159.2±19.3 °C
Index of Refraction: 1.623
Molar Refractivity: 58.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 654.45
ACD/KOC (pH 5.5): 3607.52
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 654.45
ACD/KOC (pH 7.4): 3607.52
Polar Surface Area: 5 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 166.2±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000316  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  6.535
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -3.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7687
   Biowin2 (Non-Linear Model)     :   0.8223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1223
   Biowin6 (MITI Non-Linear Model):   0.1092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1088
 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):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 7.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  1.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.000997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.2597 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.906E+004
      Log Koc:  4.280 

 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 = 2.816 (BCF = 654.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.91  hours   (1.913 days)
    Half-Life from Model Lake :        615  hours   (25.62 days)

 Removal In Wastewater Treatment:
    Total removal:              59.88  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.97  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0545          1.25         1000       
   Water     14              900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  12.3            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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