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2,4-Dihydroxy-3-oxobutanoate

ChemSpider ID: 14051312
Molecular Formula: C₄H₅O₅
Average mass: 133.080002 Da
Monoisotopic mass: 133.014252 Da
Systematic name

2,4-Dihydroxy-3-oxobutanoate
SMILES and InChIs

SMILES:

OCC(=O)C(O)C([O-])=O Copied

Std. InChI:

InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1 Copied

Std. InChIKey:

SCSGVVIUUUPOOJ-UHFFFAOYSA-M Copied
Cite this record
CSID:14051312, http://www.chemspider.com/Chemical-Structure.14051312.html (accessed 01:40, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.451	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-3.10	ACD/LogD (pH 7.4):	-3.30
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	5	#H bond donors:	3
#Freely Rotating Bonds:	5	Polar Surface Area:	97.66 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	208.285 °C	Enthalpy of Vaporization:	74.886 kJ/mol
Boiling Point:	397.37 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 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