ChemSpider 2D Image | tricyclo(3.2.1.0(2,4))oct-6-ene | C8H10

tricyclo(3.2.1.0(2,4))oct-6-ene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID121638

More details:

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

tricyclo(3.2.1.0(2,4))oct-6-ene
Tricyclo[3.2.1.02,4]oct-6-en [German] [ACD/IUPAC Name]
Tricyclo[3.2.1.02,4]oct-6-ene [ACD/Index Name] [ACD/IUPAC Name]
Tricyclo[3.2.1.02,4]oct-6-ène [French] [ACD/IUPAC Name]
3635-94-7 [RN]
3635-95-8 [RN]
657-23-8 [RN]
Tricyclo(3.2.1.02,4)oct-6-ene, (1α,2α,4α,5α)-
Tricyclo(3.2.1.02,4)oct-6-ene, (1α,2β,4β,5α)-
Tricyclo[3,2,1,0(2,4)]oct-6-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC116258 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 135.2±7.0 °C at 760 mmHg
Vapour Pressure: 9.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.7±0.8 kJ/mol
Flash Point: 16.1±10.3 °C
Index of Refraction: 1.585
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.40
ACD/KOC (pH 5.5): 508.75
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.40
ACD/KOC (pH 7.4): 508.75
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 97.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  75.88
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.688E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -0.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.112
      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)    :   0.4979
   Biowin6 (MITI Non-Linear Model):   0.3712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6068
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3446
     BioHC Half-Life (days)     :  22.1091

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.81E+003 Pa (13.6 mm Hg)
  Log Koa (Koawin est  ): 3.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-009 
       Octanol/air (Koa) model:  3.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-008 
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5038 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.157 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 9.61E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529.1
      Log Koc:  2.724 

 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 = 1.673 (BCF = 47.1)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.0227 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.078  hours
    Half-Life from Model Lake :      98.16  hours   (4.09 days)

 Removal In Wastewater Treatment:
    Total removal:              90.04  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:               86.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            1.04         1000       
   Water     59.8            360          1000       
   Soil      37.9            720          1000       
   Sediment  1.16            3.24e+003    0          
     Persistence Time: 103 hr

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