ChemSpider 2D Image | Cyclotetradecane | C14H28

Cyclotetradecane

  • Molecular FormulaC14H28
  • Average mass196.372 Da
  • Monoisotopic mass196.219101 Da
  • ChemSpider ID60847

More details:






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

Cyclotetradecan [German] [ACD/IUPAC Name]
Cyclotetradecane [ACD/Index Name] [ACD/IUPAC Name]
Cyclotétradécane [French] [ACD/IUPAC Name]
206-038-6 [EINECS]
295-17-0 [RN]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1679 (estimated with error: 39) NIST Spectra mainlib_114117, replib_61052, replib_45415, replib_141670
    • Retention Index (Normal Alkane):

      1669 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 90 C; End T: 200 C; End time: 10 min; CAS no: 295170; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Robledo, N.; Arzuffi, R., Identificacion de los compuestos volatiles de papaya y cuaguayote mediante microextraccion en fase solida, cromatografia de gases y espectrometria de masas, Rev. Latinoamericana Quim., 32(1), 2004, 30-36.) NIST Spectra nist ri
    • Retention Index (Linear):

      1673 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 295170; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Liu J.M.; Nan P.; Tsering Q.; Tsering T.; Bai Z.K.; Wang L.; Liu Z.J.; Zhong Y., Volatile constituents of the leaves and flowers of Salvia przewalskii Maxim. from Tibet, Flavour Fragr. J., 21, 2006, 435-438.) NIST Spectra nist ri
      1677 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>1C/min=>100C=>5C/min=>250C(10min); CAS no: 295170; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Bruni, R.; Pellati, F.; Grazia Bellardi, M.; Benvenuti, S.; Paltrinieri, S.; Bertaccini, A.; Bianchi, A., Herbal drug quality and phytochemical composition of Hypericum perforatum L. affected by ash yellows phytoplasma infection, J. Agric. Food Chem., 53, 2005, 964-968.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 280.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.9±0.8 kJ/mol
Flash Point: 113.1±11.7 °C
Index of Refraction: 1.433
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.90
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67228.33
ACD/KOC (pH 5.5): 99344.27
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67228.33
ACD/KOC (pH 7.4): 99344.27
Polar Surface Area: 0 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 248.4±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0171  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01136
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E+000  atm-m3/mole
   Group Method:   3.08E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.890E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  2.002  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6541
   Biowin2 (Non-Linear Model)     :   0.5548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4041
   Biowin6 (MITI Non-Linear Model):   0.5418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8441
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4535
     BioHC Half-Life (days)     : 284.1283

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.32 Pa (0.0174 mm Hg)
  Log Koa (Koawin est  ): 5.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  3.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  2.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7827 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.216E+004
      Log Koc:  4.345 

 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 = 4.667 (BCF = 4.645e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.46 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.43  hours
    Half-Life from Model Lake :      133.1  hours   (5.546 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.67  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    67.00  percent
    Total to Air:               31.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.511           13           1000       
   Water     4.15            360          1000       
   Soil      27.8            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.15e+003 hr




                    

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