ChemSpider 2D Image | 6-Butyl-2,3,4,9-tetrahydro-1H-carbazole | C16H21N

6-Butyl-2,3,4,9-tetrahydro-1H-carbazole

  • Molecular FormulaC16H21N
  • Average mass227.345 Da
  • Monoisotopic mass227.167404 Da
  • ChemSpider ID3007031

More details:

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

117766-84-4 [RN]
1H-Carbazole, 6-butyl-2,3,4,9-tetrahydro- [ACD/Index Name]
5007352 [Beilstein]
6-Butyl-2,3,4,9-tetrahydro-1H-carbazol [German] [ACD/IUPAC Name]
6-Butyl-2,3,4,9-tetrahydro-1H-carbazole [ACD/IUPAC Name]
6-Butyl-2,3,4,9-tétrahydro-1H-carbazole [French] [ACD/IUPAC Name]
T B656 HM&&TJ D4 [WLN]
3778745 [PubChem CID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 379.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 163.5±11.9 °C
Index of Refraction: 1.607
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8718.48
ACD/KOC (pH 5.5): 23022.73
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8718.57
ACD/KOC (pH 7.4): 23022.96
Polar Surface Area: 16 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 214.5±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  0.2186
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-006  atm-m3/mole
   Group Method:   2.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.952E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -4.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9117
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7705  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0320
   Biowin6 (MITI Non-Linear Model):   0.0630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4009
 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):  0.00637 Pa (4.78E-005 mm Hg)
  Log Koa (Koawin est  ): 10.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000471 
       Octanol/air (Koa) model:  0.00305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0363 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.0017 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.202E+005
      Log Koc:  5.080 

 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 = 3.951 (BCF = 8926)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      330.9  hours   (13.79 days)
    Half-Life from Model Lake :       3737  hours   (155.7 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.0605          1.23         1000       
   Water     7.34            360          1000       
   Soil      36.2            720          1000       
   Sediment  56.4            3.24e+003    0          
     Persistence Time: 959 hr

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