ChemSpider 2D Image | (2E,4E)-2,4-Hexadienedial | C6H6O2

(2E,4E)-2,4-Hexadienedial

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID4446433
  • Double-bond stereo - Double-bond stereo


More details:






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

(E,E)-2,4-Hexadienedial
(2E,4E)-2,4-Hexadiendial [German] [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadienedial [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadiènedial [French] [ACD/IUPAC Name]
2,4-Hexadienedial, (2E,4E)- [ACD/Index Name]
(E,E)-2,4-Hexendial
(E,E)-Muconaldehyde
18409-46-6 [RN]
2,4-Hexadienedial [ACD/Index Name] [ACD/IUPAC Name]
2,4-Hexadienedial, (E,E)-
More...

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

CCRIS 3786 [DBID]
LMFA06000011 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 232.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 84.8±19.6 °C
Index of Refraction: 1.466
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.82
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.82
Polar Surface Area: 34 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 109.4±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.379e+005
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-008  atm-m3/mole
   Group Method:   1.02E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.887E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -5.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2644
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0005  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0822  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2321
   Biowin6 (MITI Non-Linear Model):   0.9930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7871
 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):  45.1 Pa (0.338 mm Hg)
  Log Koa (Koawin est  ): 5.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-008 
       Octanol/air (Koa) model:  1.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-006 
       Mackay model           :  5.33E-006 
       Octanol/air (Koa) model:  1.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1712 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.558 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.388800 E-17 cm3/molecule-sec
      Half-Life =     2.948 Days (at 7E11 mol/cm3)
      Half-Life =     70.741 Hrs
   Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.017
      Log Koc:  0.305 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.023E+005  hours   (2.51E+004 days)
    Half-Life from Model Lake : 6.571E+006  hours   (2.738E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0221          2.17         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 554 hr




                    

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