Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | propanedioic acid | C3H2O4

propanedioic acid

  • Molecular FormulaC3H2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10701856

More details:

Date of deprecation: 13:09, Nov 24, 2020
Reason for deprecation: Deprecate record: odd valence

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density:
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:
Molar Refractivity:
#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:
Surface Tension:
Molar Volume:

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

Click to predict properties on the Chemicalize site


Advertisement