ChemSpider 2D Image | (2Z,4E)-2,4-Hexadienal | C6H8O

(2Z,4E)-2,4-Hexadienal

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID10004016
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,4E)-2,4-Hexadienal [ACD/IUPAC Name]
(2Z,4E)-2,4-Hexadienal [German] [ACD/IUPAC Name]
(2Z,4E)-2,4-Hexadiénal [French] [ACD/IUPAC Name]
2,4-Hexadienal, (2Z,4E)- [ACD/Index Name]
(2Z,4E)-hexa-2,4-dienal
(E,E)-2,4-Hexadienal
FEMA 3429

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

Density: 0.9±0.1 g/cm3
Boiling Point: 155.9±9.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 67.8±0.0 °C
Index of Refraction: 1.450
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.53
ACD/KOC (pH 5.5): 102.54
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.53
ACD/KOC (pH 7.4): 102.54
Polar Surface Area: 17 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 112.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  174 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8135
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-005  atm-m3/mole
   Group Method:   8.29E-006  atm-m3/mole
   Exper Database: 9.78E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -3.398  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0948
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3074  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1748  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8627
   Biowin6 (MITI Non-Linear Model):   0.9326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2673
 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):  156 Pa (1.17 mm Hg)
  Log Koa (Koawin est  ): 4.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-008 
       Octanol/air (Koa) model:  1.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-007 
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  1.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2940 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.842400 E-17 cm3/molecule-sec
      Half-Life =     1.360 Days (at 7E11 mol/cm3)
      Half-Life =     32.650 Hrs
   Fraction sorbed to airborne particulates (phi): 1.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.34
      Log Koc:  1.239 

 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 = 0.354 (BCF = 2.258)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       59.7  hours   (2.487 days)
    Half-Life from Model Lake :      733.4  hours   (30.56 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.74            3.51         1000       
   Water     38.2            208          1000       
   Soil      60.9            416          1000       
   Sediment  0.08            1.87e+003    0          
     Persistence Time: 238 hr




                    

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