ChemSpider 2D Image | 3-Undecanylcyclohexane | C17H34

3-Undecanylcyclohexane

  • Molecular FormulaC17H34
  • Average mass238.452 Da
  • Monoisotopic mass238.266052 Da
  • ChemSpider ID457323

More details:

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

(1-Ethylnonyl)cyclohexane
3-Undecanylcyclohexan [German] [ACD/IUPAC Name]
3-Undecanylcyclohexane [ACD/IUPAC Name]
3-Undécanylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, (1-ethylnonyl)- [ACD/Index Name]
undecan-3-ylcyclohexane
13151-78-5 [RN]
Cyclohexane, 1-ethylnonyl
undecane, 3-cyclohexyl-

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1710 (estimated with error: 39) NIST Spectra mainlib_61147
      1723 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 13151785; Active phase: Apiezon; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 310.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.9±0.8 kJ/mol
Flash Point: 135.1±12.3 °C
Index of Refraction: 1.453
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.01
ACD/LogD (pH 5.5): 8.15
ACD/BCF (pH 5.5): 916426.50
ACD/KOC (pH 5.5): 644523.00
ACD/LogD (pH 7.4): 8.15
ACD/BCF (pH 7.4): 916426.50
ACD/KOC (pH 7.4): 644523.00
Polar Surface Area: 0 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 290.6±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) =  8.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00548  (Modified Grain method)
    Subcooled liquid VP: 0.00585 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):  0.0005019
       log Kow used: 8.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00029883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E+000  atm-m3/mole
   Group Method:   1.25E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.426E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.43  (KowWin est)
  Log Kaw used:  2.372  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7425
   Biowin2 (Non-Linear Model)     :   0.8125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9705  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7728  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4593
   Biowin6 (MITI Non-Linear Model):   0.5174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1593
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5893
     BioHC Half-Life (days)     :  38.8379

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.78 Pa (0.00585 mm Hg)
  Log Koa (Koawin est  ): 6.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  2.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000139 
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  2.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3959 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201E+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 = 1.350 (BCF = 22.38)
       log Kow used: 8.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.76 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.576  hours
    Half-Life from Model Lake :      146.7  hours   (6.111 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.73  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    83.76  percent
    Total to Air:               11.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.347           10.1         1000       
   Water     3.76            360          1000       
   Soil      27.8            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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