ChemSpider 2D Image | (E,E)-1,3,5,7-Octatetraene | C8H10

(E,E)-1,3,5,7-Octatetraene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID4575894

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-1,3,5,7-Octatetraene
(3E,5E)-1,3,5,7-Octatetraen [German] [ACD/IUPAC Name]
(3E,5E)-1,3,5,7-Octatetraene [ACD/IUPAC Name]
(3E,5E)-1,3,5,7-Octatétraène [French] [ACD/IUPAC Name]
1,3,5,7-Octatetraene [ACD/Index Name] [ACD/IUPAC Name]
1,3,5,7-Octatetraene, (3E,5E)- [ACD/Index Name]
1,3,5,7-Octatetraene, (E)-
3725-31-3 [RN]
all-trans-1,3,5,7-octatetraene
octatetraene
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 148.1±7.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.9±0.8 kJ/mol
Flash Point: 24.8±13.0 °C
Index of Refraction: 1.472
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.40
ACD/KOC (pH 5.5): 989.47
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 107.40
ACD/KOC (pH 7.4): 989.47
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 138.0±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.21
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-001  atm-m3/mole
   Group Method:   1.34E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.691E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  0.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.865
      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)    :   0.4582
   Biowin6 (MITI Non-Linear Model):   0.4368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1009
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4234
     BioHC Half-Life (days)     :   2.6508

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.48E+003 Pa (11.1 mm Hg)
  Log Koa (Koawin est  ): 2.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-009 
       Octanol/air (Koa) model:  1.8E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-008 
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  1.44E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.3050 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   Fraction sorbed to airborne particulates (phi): 1.18E-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 = 2.047 (BCF = 111.4)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.0134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.096  hours
    Half-Life from Model Lake :      98.36  hours   (4.098 days)

 Removal In Wastewater Treatment:
    Total removal:              85.07  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     9.03  percent
    Total to Air:               75.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.774           1.62         1000       
   Water     30.6            360          1000       
   Soil      67.1            720          1000       
   Sediment  1.57            3.24e+003    0          
     Persistence Time: 203 hr

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