ChemSpider 2D Image | 3-Cyclohexyl-1H-indole | C14H17N

3-Cyclohexyl-1H-indole

  • Molecular FormulaC14H17N
  • Average mass199.292 Da
  • Monoisotopic mass199.136093 Da
  • ChemSpider ID9473552

More details:

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

100717-32-6 [RN]
1H-Indole, 3-cyclohexyl- [ACD/Index Name]
3-Cyclohexyl-1H-indol [German] [ACD/IUPAC Name]
3-Cyclohexyl-1H-indole [ACD/IUPAC Name]
3-Cyclohexyl-1H-indole [French] [ACD/IUPAC Name]
[100717-32-6] [RN]
3-CYCLOHEXYL-1H-INDOLE|3-CYCLOHEXYL-1H-INDOLE
MFCD03069640 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 366.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 160.7±11.9 °C
Index of Refraction: 1.621
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1615.25
ACD/KOC (pH 5.5): 6887.41
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1615.25
ACD/KOC (pH 7.4): 6887.41
Polar Surface Area: 16 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 183.1±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000183 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):  3.049
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-006  atm-m3/mole
   Group Method:   1.47E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.873E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -4.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7073
   Biowin2 (Non-Linear Model)     :   0.6804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2492
   Biowin6 (MITI Non-Linear Model):   0.2347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3225
 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):  0.0244 Pa (0.000183 mm Hg)
  Log Koa (Koawin est  ): 9.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.00025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00442 
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.0196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0003 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00708 (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 = 3.051 (BCF = 1125)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      563.7  hours   (23.49 days)
    Half-Life from Model Lake :       6268  hours   (261.2 days)

 Removal In Wastewater Treatment:
    Total removal:              73.17  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.51  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       0.0436          1.22         1000       
   Water     12.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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