ChemSpider 2D Image | Cyclopentadecane | C15H30

Cyclopentadecane

  • Molecular FormulaC15H30
  • Average mass210.399 Da
  • Monoisotopic mass210.234756 Da
  • ChemSpider ID60848

More details:






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

295-48-7 [RN]
Cyclopentadecan [German] [ACD/IUPAC Name]
Cyclopentadecane [ACD/Index Name] [ACD/IUPAC Name]
Cyclopentadécane [French] [ACD/IUPAC Name]
[295-48-7] [RN]
206-040-7 [EINECS]
MFCD00039424 [MDL number]

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

  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19416
  • Gas Chromatography
    • Retention Index (Kovats):

      1799 (estimated with error: 39) NIST Spectra mainlib_234421, replib_114876
    • Retention Index (Linear):

      1550 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 295487; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278.) 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: 300.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.9±0.8 kJ/mol
Flash Point: 124.9±12.3 °C
Index of Refraction: 1.433
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 197721.50
ACD/KOC (pH 5.5): 215025.97
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 197721.50
ACD/KOC (pH 7.4): 215025.97
Polar Surface Area: 0 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 266.1±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00334  (Modified Grain method)
    MP  (exp database):  61.3 deg C
    Subcooled liquid VP: 0.00728 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):  0.003662
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E+000  atm-m3/mole
   Group Method:   4.35E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.525E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  2.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3821
   Biowin6 (MITI Non-Linear Model):   0.4998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9641
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5423
     BioHC Half-Life (days)     : 348.5655

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.971 Pa (0.00728 mm Hg)
  Log Koa (Koawin est  ): 5.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-006 
       Octanol/air (Koa) model:  7.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  5.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1957 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.086E+004
      Log Koc:  4.611 

 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 = 3.994 (BCF = 9867)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.27 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.48  hours
    Half-Life from Model Lake :      137.8  hours   (5.741 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.62  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    73.07  percent
    Total to Air:               24.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           12.1         1000       
   Water     2               900          1000       
   Soil      26.8            1.8e+003     1000       
   Sediment  71              8.1e+003     0          
     Persistence Time: 2.97e+003 hr




                    

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