ChemSpider 2D Image | L-Threonolactone | C4H6O4


  • Molecular FormulaC4H6O4
  • Average mass118.088 Da
  • Monoisotopic mass118.026611 Da
  • ChemSpider ID2006913
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-3,4-Dihydroxydihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3R,4S)-3,4-Dihydroxydihydro-2(3H)-furanone [ACD/IUPAC Name]
(3R,4S)-3,4-Dihydroxydihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, dihydro-3,4-dihydroxy-, (3R,4S)- [ACD/Index Name]
L-Threonic acid-1,4-lactone
23732-41-4 [RN]

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

ZINC04262155 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 277.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.9±6.0 kJ/mol
Flash Point: 129.1±11.7 °C
Index of Refraction: 1.580
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.07
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.54
ACD/LogD (pH 7.4): -1.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.54
Polar Surface Area: 67 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 89.5±3.0 dyne/cm
Molar Volume: 70.2±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  2.601e+005
       log Kow used: -0.48 (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:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.191E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -4.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1830
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3984  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1652  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0715
   Biowin6 (MITI Non-Linear Model):   0.9720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2324
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 4.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  3.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  2.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6878 E-12 cm3/molecule-sec
      Half-Life =     1.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1089  hours   (45.36 days)
    Half-Life from Model Lake : 1.197E+004  hours   (498.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.39            26.5         1000       
   Water     41.5            208          1000       
   Soil      55.1            416          1000       
   Sediment  0.072           1.87e+003    0          
     Persistence Time: 254 hr


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