Malondialdehyde C3H4O2 structure

Flashcard maker : Patrick Marsh

C3H4O2 structure
Molecular Formula C3H4O2
Average mass 72.063 Da
Density 1.0┬▒0.1 g/cm3
Boiling Point 108.3┬▒23.0 °C at 760 mmHg
Flash Point 28.9┬▒19.6 °C
Molar Refractivity 16.3┬▒0.3 cm3
Polarizability 6.5┬▒0.5 10-24cm3
Surface Tension 29.4┬▒3.0 dyne/cm
Molar Volume 72.7┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      72 ┬░C Jean-Claude Bradley Open Melting Point Dataset 19599
    • Experimental Solubility:

      ? NIOSH TX6475000
  • Miscellaneous
    • Appearance:

      Solid (needles). NIOSH TX6475000
    • 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

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

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 AgencyÔÇÖs 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:

 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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