ChemSpider 2D Image | 7-Methylene-1,3,5-cycloheptatriene | C8H8


  • Molecular FormulaC8H8
  • Average mass104.149 Da
  • Monoisotopic mass104.062599 Da
  • ChemSpider ID120124

More details:

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

1,3,5-Cycloheptatriene, 7-methylene- [ACD/Index Name]
7-Methylen-1,3,5-cycloheptatrien [German] [ACD/IUPAC Name]
7-Methylene-1,3,5-cycloheptatriene [ACD/IUPAC Name]
7-Méthylène-1,3,5-cycloheptatriène [French] [ACD/IUPAC Name]
539-79-7 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 167.6±7.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.7±0.8 kJ/mol
Flash Point: 31.2±13.0 °C
Index of Refraction: 1.533
Molar Refractivity: 36.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.66
ACD/KOC (pH 5.5): 657.35
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.66
ACD/KOC (pH 7.4): 657.35
Polar Surface Area: 0 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 27.9±5.0 dyne/cm
Molar Volume: 117.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.64
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.582E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  0.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6980
   Biowin2 (Non-Linear Model)     :   0.8220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4518
   Biowin6 (MITI Non-Linear Model):   0.4371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4367
     BioHC Half-Life (days)     :   2.7331

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  896 Pa (6.72 mm Hg)
  Log Koa (Koawin est  ): 3.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-009 
       Octanol/air (Koa) model:  2.6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-007 
       Mackay model           :  2.68E-007 
       Octanol/air (Koa) model:  2.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.8008 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 1.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.3
      Log Koc:  2.694 

 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 = 1.943 (BCF = 87.72)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0622 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.051  hours
    Half-Life from Model Lake :      97.04  hours   (4.043 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.18  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.21  percent
    Total to Air:               89.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            1.25         1000       
   Water     62.9            360          1000       
   Soil      33.2            720          1000       
   Sediment  2.42            3.24e+003    0          
     Persistence Time: 97.8 hr


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