ChemSpider 2D Image | (3E,5E)-3,5-Octadiene-1,7-diyne | C8H6

(3E,5E)-3,5-Octadiene-1,7-diyne

  • Molecular FormulaC8H6
  • Average mass102.133 Da
  • Monoisotopic mass102.046951 Da
  • ChemSpider ID4575992
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E,5E)-3,5-Octadien-1,7-diin [German] [ACD/IUPAC Name]
(3E,5E)-3,5-Octadiene-1,7-diyne [ACD/IUPAC Name]
(3E,5E)-3,5-Octadiène-1,7-diyne [French] [ACD/IUPAC Name]
3,5-Octadiene-1,7-diyne, (3E,5E)- [ACD/Index Name]
(E),(E)-HC.equiv.CCH=CHCH=CHC.equiv.CH
(E),(E)-Octa-3,5,7-triene-1-yne
53477-04-6 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 116.2±23.0 °C at 760 mmHg
Vapour Pressure: 21.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.0±0.8 kJ/mol
Flash Point: 10.3±16.7 °C
Index of Refraction: 1.517
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.51
ACD/KOC (pH 5.5): 333.54
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.51
ACD/KOC (pH 7.4): 333.54
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 115.3±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  365.6
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -0.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4330
   Biowin6 (MITI Non-Linear Model):   0.4234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4632
     BioHC Half-Life (days)     :   2.9054

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  636 Pa (4.77 mm Hg)
  Log Koa (Koawin est  ): 2.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-009 
       Octanol/air (Koa) model:  1.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-007 
       Mackay model           :  3.77E-007 
       Octanol/air (Koa) model:  1.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.8800 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.816000 E-17 cm3/molecule-sec
      Half-Life =     1.404 Days (at 7E11 mol/cm3)
      Half-Life =     33.706 Hrs
   Fraction sorbed to airborne particulates (phi): 2.74E-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 = 1.069 (BCF = 11.71)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00763 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.109  hours
    Half-Life from Model Lake :      96.84  hours   (4.035 days)

 Removal In Wastewater Treatment:
    Total removal:              75.19  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.18  percent
    Total to Air:               73.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            0.989        1000       
   Water     71.9            360          1000       
   Soil      26.4            720          1000       
   Sediment  0.37            3.24e+003    0          
     Persistence Time: 87.3 hr




                    

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