ChemSpider 2D Image | (2E,4E)-5-Hydroxy-2,4-pentadienal | C5H6O2

(2E,4E)-5-Hydroxy-2,4-pentadienal

  • Molecular FormulaC5H6O2
  • Average mass98.100 Da
  • Monoisotopic mass98.036781 Da
  • ChemSpider ID4779496
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-5-Hydroxy-2,4-pentadienal [ACD/IUPAC Name]
(2E,4E)-5-Hydroxy-2,4-pentadienal [German] [ACD/IUPAC Name]
(2E,4E)-5-Hydroxy-2,4-pentadiénal [French] [ACD/IUPAC Name]
2,4-Pentadienal, 5-hydroxy-, (2E,4E)- [ACD/Index Name]
Glutaconaldehyde

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

Density: 1.1±0.1 g/cm3
Boiling Point: 214.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.4±6.0 kJ/mol
Flash Point: 85.3±17.7 °C
Index of Refraction: 1.493
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.52
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 93.1±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0247  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.344e+005
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77406 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -6.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1442
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1647  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0176
   Biowin6 (MITI Non-Linear Model):   0.9722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7973
 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):  3.01 Pa (0.0226 mm Hg)
  Log Koa (Koawin est  ): 6.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-007 
       Octanol/air (Koa) model:  3.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-005 
       Mackay model           :  7.96E-005 
       Octanol/air (Koa) model:  3.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2980 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 =     0.129600 E-17 cm3/molecule-sec
      Half-Life =     8.843 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+004  hours   (1844 days)
    Half-Life from Model Lake :  4.83E+005  hours   (2.013E+004 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       0.193           3.86         1000       
   Water     41.8            360          1000       
   Soil      58              720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 466 hr




                    

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