ChemSpider 2D Image | cyclooctatriene | C8H10

cyclooctatriene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID4518804
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

1,3,5-Cyclooctatrien [German] [ACD/IUPAC Name]
1,3,5-Cyclooctatriene [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Cyclooctatriène [French] [ACD/IUPAC Name]
cyclooctatriene
1,3,5-CYCLOOCTATRIENE, (1E,3Z,5E)-
1871-52-9 [RN]
667465-38-5 [RN]
cycloocta-1,3,5-triene
cyclo-octatriene
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      906 (estimated with error: 39) NIST Spectra mainlib_61937, replib_211251
      905 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 1871529; Active phase: Squalane; 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
    • Retention Index (Linear):

      890 (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: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 1871529; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Gomez, E.; Ledbetter, C.A.; Hartsell, P.L., Volatile compounds in apricot, plum, and their interspecific hybrids, J. Agric. Food Chem., 41(10), 1993, 1669-1676.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 145.5±0.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.7±0.8 kJ/mol
Flash Point: 27.8±13.0 °C
Index of Refraction: 1.498
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.57
ACD/KOC (pH 5.5): 1248.17
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.57
ACD/KOC (pH 7.4): 1248.17
Polar Surface Area: 0 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 121.8±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -83 deg C
    BP  (exp database):  145.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.52
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-001  atm-m3/mole
   Group Method:   4.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  0.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4729
   Biowin6 (MITI Non-Linear Model):   0.5262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1549
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6275
     BioHC Half-Life (days)     :   4.2410

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  768 Pa (5.76 mm Hg)
  Log Koa (Koawin est  ): 2.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-009 
       Octanol/air (Koa) model:  1.82E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-007 
       Mackay model           :  3.12E-007 
       Octanol/air (Koa) model:  1.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.9377 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 2.27E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 2.005 (BCF = 101.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.00488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.175  hours
    Half-Life from Model Lake :      99.22  hours   (4.134 days)

 Removal In Wastewater Treatment:
    Total removal:              68.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     9.18  percent
    Total to Air:               59.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.35            1.11         1000       
   Water     22.8            360          1000       
   Soil      75.8            720          1000       
   Sediment  1.03            3.24e+003    0          
     Persistence Time: 277 hr




                    

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