ChemSpider 2D Image | (2E,4E)-2,4-Heptadien-6-ynal | C7H6O

(2E,4E)-2,4-Heptadien-6-ynal

  • Molecular FormulaC7H6O
  • Average mass106.122 Da
  • Monoisotopic mass106.041862 Da
  • ChemSpider ID4520705
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-2,4-Heptadien-6-inal [German] [ACD/IUPAC Name]
(2E,4E)-2,4-Heptadien-6-ynal [ACD/IUPAC Name]
(2E,4E)-2,4-Heptadién-6-ynal [French] [ACD/IUPAC Name]
2,4-Heptadien-6-ynal, (2E,4E)- [ACD/Index Name]
2,4-Heptadien-6-ynal, (E,E)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 166.8±23.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 53.0±17.6 °C
Index of Refraction: 1.492
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 74.23
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 74.23
Polar Surface Area: 17 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 112.4±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.318e+004
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9817
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8913  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8326
   Biowin6 (MITI Non-Linear Model):   0.9105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6646
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  147 Pa (1.1 mm Hg)
  Log Koa (Koawin est  ): 4.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-008 
       Octanol/air (Koa) model:  5.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-007 
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  4.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5920 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.132600 E-17 cm3/molecule-sec
      Half-Life =     8.643 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.97
      Log Koc:  1.505 

 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 = 0.138 (BCF = 1.373)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.83  hours   (1.826 days)
    Half-Life from Model Lake :      564.5  hours   (23.52 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.493           2.96         1000       
   Water     43.7            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 331 hr




                    

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