ChemSpider 2D Image | Tartronic acid | C3H4O5

Tartronic acid

  • Molecular FormulaC3H4O5
  • Average mass120.061 Da
  • Monoisotopic mass120.005875 Da
  • ChemSpider ID44

More details:

Featured data source

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

2-Hydroxymalonic acid
80-69-3 [RN]
Acide hydroxymalonique [French] [ACD/IUPAC Name]
Hydroxymalonic acid [ACD/IUPAC Name]
Hydroxymalonsäure [German] [ACD/IUPAC Name]
hydroxypropanedioic acid
Propanedioic acid, 2-hydroxy- [ACD/Index Name]
Propanedioic acid, hydroxy-
Tartronic acid [Wiki]

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

C02287 [DBID]
C02500 [DBID]
CHEBI:16513 [DBID]
NSC 36171 [DBID]
NSC36171 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 471.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 253.0±21.1 °C
Index of Refraction: 1.544
Molar Refractivity: 20.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -5.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 106.1±3.0 dyne/cm
Molar Volume: 65.2±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) =  -2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-006  (Modified Grain method)
    MP  (exp database):  157 deg C
    Subcooled liquid VP: 8.21E-005 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: -2.47 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.782E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.47  (KowWin est)
  Log Kaw used:  -10.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9945
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8230  (days        )
   Biowin4 (Primary Survey Model) :   4.5751  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8277
   Biowin6 (MITI Non-Linear Model):   0.9032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1765
 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):  0.0109 Pa (8.21E-005 mm Hg)
  Log Koa (Koawin est  ): 8.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  3.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0098 
       Mackay model           :  0.0215 
       Octanol/air (Koa) model:  0.00256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9994 E-12 cm3/molecule-sec
      Half-Life =     2.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0156 (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: -2.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+009  hours   (4.209E+007 days)
    Half-Life from Model Lake : 1.102E+010  hours   (4.592E+008 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       7.32e-005       51.3         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr


Click to predict properties on the Chemicalize site

Feedback Form