ChemSpider 2D Image | (R)-(-)-beta-Hydroxybutyric acid | C4H8O3

(R)-(-)-β-Hydroxybutyric acid

  • Molecular FormulaC4H8O3
  • Average mass104.104 Da
  • Monoisotopic mass104.047340 Da
  • ChemSpider ID83181

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-(-)-β-Hydroxybutyric acid
(-)-3-Hydroxybutyric acid
(-)-3-Hydroxy-n-butyric acid
(-)-β-3-Hydroxybutyric acid
(3R)-3-Hydroxybutanoic acid [ACD/IUPAC Name]
(3R)-3-Hydroxybutansäure [German] [ACD/IUPAC Name]
(3R)-3-hydroxybutyric acid
(R)-(-)-3-Hydroxybutyric acid
(R)-3-Hydroxybutanoic acid
(R)-3-HYDROXYBUTYRIC ACID
More...

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

148ULJ1DF4 [DBID]
210-90-96 [DBID]
54920_FLUKA [DBID]
54925_FLUKA [DBID]
C01089 [DBID]
C03197 [DBID]
CHEBI:17066 [DBID]
CHEBI:17290 [DBID]
HSDB 6814 [DBID]
LMFA01050243 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      The <stereo>R</stereo>-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for th e synthesis of biodegradable plastics. ChEBI CHEBI:17066
      The R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for th; e synthesis of biodegradable plastics. It is a sex pheremone in the European spider Linyphia triangularis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17066
      The R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of bi odegradable plastics. It is a sex pheremone in the European spider Linyphia triangularis. ChEBI CHEBI:17066

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 269.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.9±6.0 kJ/mol
Flash Point: 121.0±19.1 °C
Index of Refraction: 1.455
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 87.1±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00972  (Modified Grain method)
    MP  (exp database):  49 deg C
    Subcooled liquid VP: 0.0161 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: -0.47 (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 :   3.53E-011  atm-m3/mole
   Group Method:   1.12E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -8.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9294
   Biowin2 (Non-Linear Model)     :   0.9641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4937  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2126  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7439
   Biowin6 (MITI Non-Linear Model):   0.8816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9362
 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):  2.15 Pa (0.0161 mm Hg)
  Log Koa (Koawin est  ): 8.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  5.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.00459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0406 E-12 cm3/molecule-sec
      Half-Life =     1.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-005 (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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.334E+007  hours   (2.222E+006 days)
    Half-Life from Model Lake : 5.819E+008  hours   (2.424E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000394        25.6         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr

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