ChemSpider 2D Image | Cyclotridecane | C13H26

Cyclotridecane

  • Molecular FormulaC13H26
  • Average mass182.346 Da
  • Monoisotopic mass182.203445 Da
  • ChemSpider ID119922

More details:

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

295-02-3 [RN]
Cyclotridecan [German] [ACD/IUPAC Name]
Cyclotridecane [ACD/Index Name] [ACD/IUPAC Name]
Cyclotridécane [French] [ACD/IUPAC Name]
30311-49-0 [RN]
MFCD00060880

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1559 (estimated with error: 39) NIST Spectra mainlib_113605
      1406.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 295023; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Welsch, T.; Haufe, G., Structure-retention correlations of hydrocarbons in gas-liquid and gas-solid chromatography. Cycloalkenes and cycloalkadienes, Chromatographia, 23(8), 1987, 590-594.) 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: 261.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.9±0.8 kJ/mol
Flash Point: 100.7±11.7 °C
Index of Refraction: 1.433
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 35143.81
ACD/KOC (pH 5.5): 62445.65
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 35143.81
ACD/KOC (pH 7.4): 62445.65
Polar Surface Area: 0 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 230.6±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0445  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03505
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E+000  atm-m3/mole
   Group Method:   2.18E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  1.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6607
   Biowin2 (Non-Linear Model)     :   0.6033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4261
   Biowin6 (MITI Non-Linear Model):   0.5833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7241
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3647
     BioHC Half-Life (days)     : 231.6032

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.8 Pa (0.0435 mm Hg)
  Log Koa (Koawin est  ): 4.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-007 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-005 
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3696 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201E+004
      Log Koc:  4.080 

 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 = 4.392 (BCF = 2.467e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.85 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.378  hours
    Half-Life from Model Lake :      128.3  hours   (5.344 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.31  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    63.09  percent
    Total to Air:               35.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.702           14           1000       
   Water     4.93            360          1000       
   Soil      28.8            720          1000       
   Sediment  65.6            3.24e+003    0          
     Persistence Time: 1.01e+003 hr

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