ChemSpider 2D Image | Spiro(3.4)octa-5,7-diene | C8H10

Spiro(3.4)octa-5,7-diene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID123411

More details:

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

15439-15-3 [RN]
Spiro(3.4)octa-5,7-diene
Spiro[3.4]octa-5,7-dien [German] [ACD/IUPAC Name]
Spiro[3.4]octa-5,7-diene [ACD/Index Name] [ACD/IUPAC Name]
Spiro[3.4]octa-5,7-diène [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 154.8±7.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.5±0.8 kJ/mol
Flash Point: 24.2±13.0 °C
Index of Refraction: 1.545
Molar Refractivity: 34.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.87
ACD/KOC (pH 5.5): 635.60
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.87
ACD/KOC (pH 7.4): 635.60
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 32.4±5.0 dyne/cm
Molar Volume: 110.2±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.07
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.647E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  0.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5131
   Biowin2 (Non-Linear Model)     :   0.4447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7524  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5478
   Biowin6 (MITI Non-Linear Model):   0.6645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1523
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9857
     BioHC Half-Life (days)     :  96.7640

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.36E+003 Pa (10.2 mm Hg)
  Log Koa (Koawin est  ): 3.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-009 
       Octanol/air (Koa) model:  2.9E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-008 
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  2.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1870 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 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): 1.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 1.998 (BCF = 99.61)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.0656 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.061  hours
    Half-Life from Model Lake :      97.97  hours   (4.082 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.40  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.12  percent
    Total to Air:               89.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.85            1.7          1000       
   Water     60.4            360          1000       
   Soil      35              720          1000       
   Sediment  2.68            3.24e+003    0          
     Persistence Time: 102 hr

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