ChemSpider 2D Image | Butanoic acid,2,4-dihydroxy- | C4H8O4

Butanoic acid,2,4-dihydroxy-

  • Molecular FormulaC4H8O4
  • Average mass120.104 Da
  • Monoisotopic mass120.042259 Da
  • ChemSpider ID5382411

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2,4-Dihydroxybutanoic acid [ACD/IUPAC Name]
(2S)-2,4-Dihydroxybutansäure [German] [ACD/IUPAC Name]
22329-72-2 [RN]
Acide (2S)-2,4-dihydroxybutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2,4-dihydroxy-, (2S)- [ACD/Index Name]
Butanoic acid,2,4-dihydroxy-
(S)-2,4-Dihydroxybutanoic acid
(S)-2,4-Dihydroxybutyric acid
(S)-2,4-DIHYDROXYBUTYRICACID
3-deoxy-L-glycero-tetronic acid
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 412.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±6.0 kJ/mol
Flash Point: 217.1±21.1 °C
Index of Refraction: 1.507
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -3.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 84.6±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):  287.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 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 :   5.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.076E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -6.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0805
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6183  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3189  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9064
   Biowin6 (MITI Non-Linear Model):   0.9508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1745
 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):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 5.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  6.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  5.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4977 E-12 cm3/molecule-sec
      Half-Life =     0.856 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (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:  5.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+005  hours   (4852 days)
    Half-Life from Model Lake : 1.271E+006  hours   (5.294E+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       0.184           20.5         1000       
   Water     34.9            208          1000       
   Soil      64.8            416          1000       
   Sediment  0.0604          1.87e+003    0          
     Persistence Time: 374 hr

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