ChemSpider 2D Image | (3E)-1,3,7-Octatriene | C8H12

(3E)-1,3,7-Octatriene

  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID4517524

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-1,3,7-Octatriene [ACD/IUPAC Name]
(3E)-1,3,7-Octatrien [German] [ACD/IUPAC Name]
(3E)-1,3,7-Octatriène [French] [ACD/IUPAC Name]
(3E)-Octa-1,3,7-triene
1,3,7-Octatriene
1,3,7-Octatriene, (3E)- [ACD/Index Name]
1002-35-3 [RN]
Octa-1,3,7-triene
(E)-1,3,7-Octatriene
1,3,7-Octatriene, E
More...

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

Density: 0.7±0.1 g/cm3
Boiling Point: 124.5±10.0 °C at 760 mmHg
Vapour Pressure: 15.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.7±0.8 kJ/mol
Flash Point: 14.5±13.8 °C
Index of Refraction: 1.448
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.01
ACD/KOC (pH 5.5): 1262.82
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.01
ACD/KOC (pH 7.4): 1262.82
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 144.4±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.85
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-001  atm-m3/mole
   Group Method:   7.39E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  0.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5386
   Biowin6 (MITI Non-Linear Model):   0.6200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2999
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5695
     BioHC Half-Life (days)     :   3.7107

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.01E+003 Pa (15.1 mm Hg)
  Log Koa (Koawin est  ): 2.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-009 
       Octanol/air (Koa) model:  1.7E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-008 
       Mackay model           :  1.19E-007 
       Octanol/air (Koa) model:  1.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5976 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.460000 E-17 cm3/molecule-sec
      Half-Life =     0.177 Days (at 7E11 mol/cm3)
      Half-Life =      4.258 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.65E-008 (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 = 2.212 (BCF = 163.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.0739 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.07  hours
    Half-Life from Model Lake :      98.88  hours   (4.12 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.93  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    12.07  percent
    Total to Air:               84.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            1.32         1000       
   Water     49.7            360          1000       
   Soil      45.2            720          1000       
   Sediment  3.95            3.24e+003    0          
     Persistence Time: 124 hr

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