ChemSpider 2D Image | 6-Cyclohexyl-1,2,3,4-tetrahydro-9H-carbazol-1-one | C18H21NO

6-Cyclohexyl-1,2,3,4-tetrahydro-9H-carbazol-1-one

  • Molecular FormulaC18H21NO
  • Average mass267.365 Da
  • Monoisotopic mass267.162323 Da
  • ChemSpider ID465480

More details:






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

1H-Carbazol-1-one, 6-cyclohexyl-2,3,4,9-tetrahydro- [ACD/Index Name]
6-Cyclohexyl-1,2,3,4-tetrahydro-9H-carbazol-1-one
6-Cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-on [German] [ACD/IUPAC Name]
6-Cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-one [ACD/IUPAC Name]
6-Cyclohexyl-2,3,4,9-tétrahydro-1H-carbazol-1-one [French] [ACD/IUPAC Name]
[135897-70-0]
135897-70-0 [RN]
6-cyclohexyl-2,3,4,9-tetrahydro-4aH-carbazol-1-one
6-cyclohexyl-2,3,4,9-tetrahydrocarbazol-1-one
6-CYCLOHEXYL-2,3,4,9-TETRAHYDRO-CARBAZOL-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00097296 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 474.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 243.9±27.5 °C
Index of Refraction: 1.637
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2881.35
ACD/KOC (pH 5.5): 10422.55
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2881.35
ACD/KOC (pH 7.4): 10422.55
Polar Surface Area: 33 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 226.4±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.3964
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.810E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -7.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.4783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1317
   Biowin6 (MITI Non-Linear Model):   0.0992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8853
 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):  0.000209 Pa (1.57E-006 mm Hg)
  Log Koa (Koawin est  ): 12.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.341 
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.4911 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.987E+004
      Log Koc:  4.601 

 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 = 2.678 (BCF = 476.8)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.581E+005  hours   (1.909E+004 days)
    Half-Life from Model Lake : 4.997E+006  hours   (2.082E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0109          1.19         1000       
   Water     6.24            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  38.4            8.1e+003     0          
     Persistence Time: 2.33e+003 hr




                    

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