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Search term: OC(=O)CC(O)=O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | Malonic acid | C3H4O4

Malonic acid

  • Molecular FormulaC3H4O4
  • Average mass104.062 Da
  • Monoisotopic mass104.010956 Da
  • ChemSpider ID844

More details:



Featured data source



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

1,3-propanedioic acid
141-82-2 [RN]
212-385-4 [EINECS]
Acide malonique [French] [ACD/IUPAC Name]
Kyselina malonova [Czech]
Malonic acid [ACD/IUPAC Name] [Wiki]
Malonsäure [German] [ACD/IUPAC Name]
Methanedicarbonic acid
Propanedioic acid [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46938U_SUPELCO [DBID]
49323_FLUKA [DBID]
AI3-15375 [DBID]
AIDS017691 [DBID]
AIDS-017691 [DBID]
BRN 1751370 [DBID]
C00383 [DBID]
C02028 [DBID]
C04025 [DBID]
CHEBI:30794 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents, reducing agents, bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1310 mg kg-1, IPR-RAT LD50 1500 mg kg-1, ORL-MUS LD50 4000 mg kg-1, IPR-MUS LD50 300 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-37/38-41 Alfa Aesar 31715, A11526
      26-36/37/39 Alfa Aesar A11526
      26-36/37/39-60 Alfa Aesar 31715, A11526
      Danger Alfa Aesar 31715, A11526
      H318-H302-H335-H315 Alfa Aesar 31715, A11526
      Harmful/Irritant SynQuest 2121-1-05
      IRRITANT Matrix Scientific 093418
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 31715, A11526
      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11526
  • Gas Chromatography
    • Retention Index (Kovats):

      1032 (estimated with error: 51) NIST Spectra mainlib_229341, replib_20032, replib_221047
    • Retention Index (Normal Alkane):

      1774 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(3min) =>5C/min =>110C =>10C/min =>240C (10min); CAS no: 141822; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kourkoutas, Y.; Kandylis, P.; Panas, P.; Dooley, J.S.G.; Nigam, P.; Koutinas, A.A., Evaluation of freeze-dried kefir coculture as starter in feta-type cheese production, Appl. Environ. Microbiol., 72(9), 2006, 6124-6135.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 386.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.8±6.0 kJ/mol
Flash Point: 201.9±19.7 °C
Index of Refraction: 1.479
Molar Refractivity: 19.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 67.3±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) =  -1.25
    Log Kow (Exper. database match) =  -0.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    MP  (exp database):  135 dec deg C
    VP  (exp database):  1.50E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0184 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.63e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  763000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.69E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (exp database)
  Log Kaw used:  -7.959  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8434
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6984  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4687  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8143
   Biowin6 (MITI Non-Linear Model):   0.9020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2356
 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):  2.45 Pa (0.0184 mm Hg)
  Log Koa (Koawin est  ): 7.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  3.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-005 
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  0.000277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5654 E-12 cm3/molecule-sec
      Half-Life =     6.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.423
      Log Koc:  0.534 

 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: -0.81 (expkow database)

 Volatilization from Water:
    Henry LC:  2.69E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  2.22E+006  hours   (9.251E+004 days)
    Half-Life from Model Lake : 2.422E+007  hours   (1.009E+006 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       0.00947         164          1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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