ChemSpider 2D Image | Dodecahydro-1H-carbazole | C12H21N

Dodecahydro-1H-carbazole

  • Molecular FormulaC12H21N
  • Average mass179.302 Da
  • Monoisotopic mass179.167404 Da
  • ChemSpider ID86419

More details:

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

1H-Carbazole, dodecahydro- [ACD/Index Name]
228-695-8 [EINECS]
Dodecahydro-1H-carbazol [German] [ACD/IUPAC Name]
Dodecahydro-1H-carbazole [ACD/IUPAC Name]
Dodécahydro-1H-carbazole [French] [ACD/IUPAC Name]
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
6326-88-1 [RN]
64037-03-2 [RN]
8-azatricyclo[7.4.0.0<2,7>]tridecane
DODECAHYDROCARBAZOLE

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

NSC31349 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 272.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.6±16.5 °C
Index of Refraction: 1.493
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.67
Polar Surface Area: 12 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 188.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00643  (Modified Grain method)
    Subcooled liquid VP: 0.0129 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):  2590
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  754.66 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.857E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -3.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8160
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8274  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4196
   Biowin6 (MITI Non-Linear Model):   0.1735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2111
 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):  1.72 Pa (0.0129 mm Hg)
  Log Koa (Koawin est  ): 5.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-006 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-005 
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  1.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8638 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6374
      Log Koc:  3.804 

 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 = 1.409 (BCF = 25.64)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.76  hours   (1.407 days)
    Half-Life from Model Lake :      480.6  hours   (20.03 days)

 Removal In Wastewater Treatment:
    Total removal:               5.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.86  percent
    Total to Air:                1.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.265           2.25         1000       
   Water     25.3            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.264           3.24e+003    0          
     Persistence Time: 436 hr

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