ChemSpider 2D Image | Tricyclo[,4~]hept-6-ene | C7H8


  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID127829

More details:

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

Tricyclo[,4]hept-6-en [German] [ACD/IUPAC Name]
Tricyclo[,4]hept-6-ene [ACD/Index Name] [ACD/IUPAC Name]
Tricyclo[,4]hept-6-ène [French] [ACD/IUPAC Name]
79356-83-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 107.4±7.0 °C at 760 mmHg
Vapour Pressure: 31.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.2±0.8 kJ/mol
Flash Point: -4.4±10.3 °C
Index of Refraction: 1.622
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.35
ACD/KOC (pH 5.5): 371.70
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.35
ACD/KOC (pH 7.4): 371.70
Polar Surface Area: 0 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 79.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  428.8
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -0.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5199
   Biowin6 (MITI Non-Linear Model):   0.4113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7268
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2558
     BioHC Half-Life (days)     :  18.0219

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.44E+003 Pa (40.8 mm Hg)
  Log Koa (Koawin est  ): 2.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-010 
       Octanol/air (Koa) model:  6.24E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-008 
       Mackay model           :  4.41E-008 
       Octanol/air (Koa) model:  4.99E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9289 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.255 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): 3.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.9
      Log Koc:  2.467 

 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 = 1.031 (BCF = 10.75)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.0171 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.012  hours
    Half-Life from Model Lake :      91.53  hours   (3.814 days)

 Removal In Wastewater Treatment:
    Total removal:              87.01  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.90  percent
    Total to Air:               86.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            1.05         1000       
   Water     84.2            360          1000       
   Soil      13.7            720          1000       
   Sediment  0.404           3.24e+003    0          
     Persistence Time: 73.7 hr


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