ChemSpider 2D Image | Octalene | C14H12

Octalene

  • Molecular FormulaC14H12
  • Average mass180.245 Da
  • Monoisotopic mass180.093903 Da
  • ChemSpider ID119852

  • Double-bond stereo - Double-bond stereo

More details:

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

Octalen [German] [ACD/IUPAC Name]
Octalene [Wiki]
Octalène [French] [ACD/IUPAC Name]
1,3,5-Cycloheptatriene-7-(2,4,6-cycloheptatrien-1-ylidene)-
1904443 [Beilstein]
257-55-6 [RN]
531-45-3 [RN]

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

CHEBI:33084 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 412.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 63.9±0.8 kJ/mol
Flash Point: 167.6±14.4 °C
Index of Refraction: 1.622
Molar Refractivity: 61.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 491.43
ACD/KOC (pH 5.5): 2938.67
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 491.43
ACD/KOC (pH 7.4): 2938.67
Polar Surface Area: 0 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 39.0±5.0 dyne/cm
Molar Volume: 175.1±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00765  (Modified Grain method)
    Subcooled liquid VP: 0.00825 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8148
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.227E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2502
   Biowin6 (MITI Non-Linear Model):   0.0882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0462
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9918
     BioHC Half-Life (days)     :   9.8128

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1 Pa (0.00825 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.85E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.2800 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.833 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.126E+004
      Log Koc:  4.328 

 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 = 3.169 (BCF = 1477)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.723  hours
    Half-Life from Model Lake :      131.4  hours   (5.474 days)

 Removal In Wastewater Treatment:
    Total removal:              83.25  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    71.50  percent
    Total to Air:               11.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.1             0.722        1000       
   Water     13              360          1000       
   Soil      71.1            720          1000       
   Sediment  15.8            3.24e+003    0          
     Persistence Time: 483 hr

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