ChemSpider 2D Image | (Z)-3,5-Hexadien-1-yne | C6H6

(Z)-3,5-Hexadien-1-yne

  • Molecular FormulaC6H6
  • Average mass78.112 Da
  • Monoisotopic mass78.046951 Da
  • ChemSpider ID4575973
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-1,3-Hexadien-5-in [German] [ACD/IUPAC Name]
(3Z)-1,3-Hexadien-5-yne [ACD/IUPAC Name]
(3Z)-1,3-Hexadién-5-yne [French] [ACD/IUPAC Name]
(Z)-3,5-Hexadien-1-yne
1,3-Hexadien-5-yne, (3Z)- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 83.5±0.0 °C at 760 mmHg
Vapour Pressure: 83.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±0.8 kJ/mol
Flash Point: -15.0±12.9 °C
Index of Refraction: 1.461
Molar Refractivity: 27.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.94
ACD/KOC (pH 5.5): 405.97
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.94
ACD/KOC (pH 7.4): 405.97
Polar Surface Area: 0 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 100.0±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  84  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -81 deg C
    BP  (exp database):  83.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  542.2
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1007.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -0.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5107
   Biowin6 (MITI Non-Linear Model):   0.6018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4685
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4566
     BioHC Half-Life (days)     :   2.8613

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.08E+004 Pa (81.2 mm Hg)
  Log Koa (Koawin est  ): 2.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-010 
       Octanol/air (Koa) model:  3.56E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-008 
       Mackay model           :  2.22E-008 
       Octanol/air (Koa) model:  2.85E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.4500 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.813000 E-17 cm3/molecule-sec
      Half-Life =     1.410 Days (at 7E11 mol/cm3)
      Half-Life =     33.830 Hrs
   Fraction sorbed to airborne particulates (phi): 1.61E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 0.967 (BCF = 9.269)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.0244 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9231  hours   (55.38 min)
    Half-Life from Model Lake :      84.18  hours   (3.507 days)

 Removal In Wastewater Treatment:
    Total removal:              90.49  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.75  percent
    Total to Air:               89.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.78            1.71         1000       
   Water     87.9            360          1000       
   Soil      8.96            720          1000       
   Sediment  0.374           3.24e+003    0          
     Persistence Time: 70.4 hr




                    

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