ChemSpider 2D Image | 6,7,8,9,10,11-HEXAHYDRO-5H-CYCLOOCTA[B]INDOLE | C14H17N

6,7,8,9,10,11-HEXAHYDRO-5H-CYCLOOCTA[B]INDOLE

  • Molecular FormulaC14H17N
  • Average mass199.292 Da
  • Monoisotopic mass199.136093 Da
  • ChemSpider ID239912

More details:

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

5H-Cyclooct[b]indole, 6,7,8,9,10,11-hexahydro- [ACD/Index Name]
6,7,8,9,10,11-Hexahydro-5H-cycloocta[b]indol [German] [ACD/IUPAC Name]
6,7,8,9,10,11-Hexahydro-5H-cycloocta[b]indole [French] [ACD/IUPAC Name]
6,7,8,9,10,11-HEXAHYDRO-5H-CYCLOOCTA[B]INDOLE [ACD/IUPAC Name]
[22793-63-1] [RN]
2,3-Cyclooctenoindole
22793-63-1 [RN]
5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indole
5H-Cyclooct[b]indole,6,7,8,9,10,11-hexahydro-
6,7,8,9,10,11-hexahydrocyclooct[b]indole
More...

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

Maybridge1_006281 [DBID]
NSC117339 [DBID]
ZINC04288680 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18758

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

Density: 1.1±0.1 g/cm3
Boiling Point: 355.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 154.5±11.9 °C
Index of Refraction: 1.618
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1944.03
ACD/KOC (pH 5.5): 7864.11
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1944.03
ACD/KOC (pH 7.4): 7864.13
Polar Surface Area: 16 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 184.2±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  2.363
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-006  atm-m3/mole
   Group Method:   1.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.597E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -4.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7620
   Biowin2 (Non-Linear Model)     :   0.7913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1196
   Biowin6 (MITI Non-Linear Model):   0.1140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2693
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 9.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.000406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9498 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 3.151 (BCF = 1416)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      511.7  hours   (21.32 days)
    Half-Life from Model Lake :       5700  hours   (237.5 days)

 Removal In Wastewater Treatment:
    Total removal:              77.71  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.01  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0415          1.23         1000       
   Water     11.7            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  26.7            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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