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ChemSpider 2D Image | Undecylcyclohexane | C17H34

Undecylcyclohexane

  • Molecular FormulaC17H34
  • Average mass238.452 Da
  • Monoisotopic mass238.266052 Da
  • ChemSpider ID37420

More details:

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

258-976-0 [EINECS]
54105-66-7 [RN]
Cyclohexane, undecyl- [ACD/Index Name]
Undecylcyclohexan [German] [ACD/IUPAC Name]
Undecylcyclohexane [ACD/IUPAC Name]
Undécylcyclohexane [French] [ACD/IUPAC Name]
[54105-66-7] [RN]
1-Cyclohexylundecane
6742-54-7 [RN]
MFCD00045505
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1775 (estimated with error: 39) NIST Spectra mainlib_228035, replib_62620
      1760 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(1.5min)=> 20C/min=>130C => 4C/min=> 315C (90min); CAS no: 54105667; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Kenig, F.; Simons, D.-J.H.; Crich, D.; Cowen, J.P.; Ventura, G.T.; Rehbein-Khalily, T., Structure and distribution of branched aliphatic alkanes with quaternary carbon atoms in Cenomanian and Turonian black shales of Pasquia Hills (Saskatchewan, Canada), Org. Geochem., 36, 2005, 117-138.) 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: 315.8±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.5±0.8 kJ/mol
Flash Point: 137.6±11.1 °C
Index of Refraction: 1.450
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.19
ACD/LogD (pH 5.5): 8.56
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1079655.38
ACD/LogD (pH 7.4): 8.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1079655.38
Polar Surface Area: 0 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 292.6±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) =  8.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00356  (Modified Grain method)
    Subcooled liquid VP: 0.00371 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):  0.0004343
       log Kow used: 8.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017831 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:   1.04E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.572E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.50  (KowWin est)
  Log Kaw used:  2.372  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.128
      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)    :   0.6084
   Biowin6 (MITI Non-Linear Model):   0.7329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1381
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5280
     BioHC Half-Life (days)     :  33.7253

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.495 Pa (0.00371 mm Hg)
  Log Koa (Koawin est  ): 6.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-006 
       Octanol/air (Koa) model:  3.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000219 
       Mackay model           :  0.000485 
       Octanol/air (Koa) model:  2.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7089 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.279E+005
      Log Koc:  5.107 

 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 = 1.249 (BCF = 17.75)
       log Kow used: 8.50 (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:              95.54  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    84.82  percent
    Total to Air:               10.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.355           10.4         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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