ChemSpider 2D Image | Spiro[2.4]hepta-4,6-diene | C7H8


  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID120357

More details:

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

Spiro[2.4]hepta-4,6-dien [German] [ACD/IUPAC Name]
Spiro[2.4]hepta-4,6-diene [ACD/Index Name] [ACD/IUPAC Name]
Spiro[2.4]hepta-4,6-diène [French] [ACD/IUPAC Name]
765-46-8 [RN]
MFCD00013274 [MDL number]

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

85625_FLUKA [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      718 (estimated with error: 39) NIST Spectra mainlib_152867
    • Retention Index (Normal Alkane):

      759 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 765468; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 128.7±7.0 °C at 760 mmHg
Vapour Pressure: 12.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.1±0.8 kJ/mol
Flash Point: 6.9±13.0 °C
Index of Refraction: 1.559
Molar Refractivity: 30.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.05
ACD/KOC (pH 5.5): 265.05
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.05
ACD/KOC (pH 7.4): 265.05
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 32.2±5.0 dyne/cm
Molar Volume: 93.5±5.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  32.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  95.37
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.093E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  0.305  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.4943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5698
   Biowin6 (MITI Non-Linear Model):   0.7009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0323
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8969
     BioHC Half-Life (days)     :  78.8758

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.07E+003 Pa (30.5 mm Hg)
  Log Koa (Koawin est  ): 2.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-010 
       Octanol/air (Koa) model:  1.24E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-008 
       Mackay model           :  5.9E-008 
       Octanol/air (Koa) model:  9.96E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0565 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 4.28E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.620 (BCF = 41.7)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.0494 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9909  hours   (59.45 min)
    Half-Life from Model Lake :       91.3  hours   (3.804 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.11  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:               92.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            1.72         1000       
   Water     75.6            360          1000       
   Soil      20.8            720          1000       
   Sediment  1.29            3.24e+003    0          
     Persistence Time: 81.6 hr


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