ChemSpider 2D Image | Malondialdehyde | C3H4O2

Malondialdehyde

  • Molecular FormulaC3H4O2
  • Average mass72.063 Da
  • Monoisotopic mass72.021126 Da
  • ChemSpider ID10499

More details:

Featured data source
The Merck Index Online

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

1,3-Propanedial
1,3-Propanedialdehyde
1,3-propanedione
4Y8F71G49Q
542-78-9 [RN]
5578-67-6 [RN]
Bis(2-hydroxy-3-carboxyphenyl)methane
Malonaldehyd [German] [ACD/IUPAC Name]
Malonaldehyde [ACD/IUPAC Name]
Malonaldéhyde [French] [ACD/IUPAC Name]
More...

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

1209262 [DBID]
BRN 1209262 [DBID]
CCRIS 5168 [DBID]
HSDB 4353 [DBID]
NCI-C54842 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Solid (needles). NIOSH TX6475000

    • Toxicity:

      Organic Compound; Disinfectant; Pollutant; Food Toxin; Metabolite; Uremic Toxin; Natural Compound Toxin, Toxin-Target Database T3D4182

    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TX6475000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TX6475000

    • Symptoms:

      Irritation eyes, skin, respiratory system; central nervous system depression; [potential occupational carcinogen] NIOSH TX6475000

    • Target Organs:

      Eyes, skin, respiratory system, central nervous system Cancer Site [in animals: thyroid gland tumors] NIOSH TX6475000

    • Incompatibility:

      Proteins [Note: Pure compound is stable under neutral conditions, but not under acidic conditions.] NIOSH TX6475000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH TX6475000

    • Exposure Limits:

      NIOSH REL : Ca See Appendix A See Appendix C (Aldehydes) OSHA PEL : none NIOSH TX6475000

    • Chemical Class:

      A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists <ital>in vivo</ital> mainly in the enol form. ChEBI CHEBI:566274
      A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. ChEBI CHEBI:566274
      A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly; in the eno l form. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:566274

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 108.3±23.0 °C at 760 mmHg
Vapour Pressure: 26.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 28.9±19.6 °C
Index of Refraction: 1.367
Molar Refractivity: 16.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.93
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 34 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 72.7±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) =  -1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91  (Modified Grain method)
    MP  (exp database):  72 deg C
    Subcooled liquid VP: 13.6 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.16 (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 :   6.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -5.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2825
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0846  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1370  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3700
   Biowin6 (MITI Non-Linear Model):   0.9983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1072
 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):  1.81E+003 Pa (13.6 mm Hg)
  Log Koa (Koawin est  ): 4.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-009 
       Octanol/air (Koa) model:  6.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-008 
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  5.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1738 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.61E-008 (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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7953  hours   (331.4 days)
    Half-Life from Model Lake : 8.683E+004  hours   (3618 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.236           1.94         1000       
   Water     46.6            360          1000       
   Soil      53              720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 365 hr

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