ChemSpider 2D Image | 2,4-Dihydroxy-3-oxobutanoic acid | C4H6O5

2,4-Dihydroxy-3-oxobutanoic acid

  • Molecular FormulaC4H6O5
  • Average mass134.087 Da
  • Monoisotopic mass134.021530 Da
  • ChemSpider ID3676627

More details:






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

2,4-Dihydroxy-3-oxobutanoic acid [ACD/IUPAC Name]
2,4-Dihydroxy-3-oxobutansäure [German] [ACD/IUPAC Name]
Acide 2,4-dihydroxy-3-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2,4-dihydroxy-3-oxo- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 397.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.9±6.0 kJ/mol
Flash Point: 208.3±21.6 °C
Index of Refraction: 1.529
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -3.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 86.3±3.0 dyne/cm
Molar Volume: 81.7±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) =  -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-006  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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: -1.22 (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 :   8.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.716E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -6.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0807
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5649  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2765  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9331
   Biowin6 (MITI Non-Linear Model):   0.9508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7566
 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):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (Koawin est  ): 5.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  4.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  3.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0711 E-12 cm3/molecule-sec
      Half-Life =     1.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.049 (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: -1.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.558E+004  hours   (3149 days)
    Half-Life from Model Lake : 8.246E+005  hours   (3.436E+004 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       0.306           36.3         1000       
   Water     34.9            208          1000       
   Soil      64.7            416          1000       
   Sediment  0.0605          1.87e+003    0          
     Persistence Time: 373 hr




                    

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