ChemSpider 2D Image | (S)-3-Hydroxyisobutyric acid | C4H8O3

(S)-3-Hydroxyisobutyric acid

  • Molecular FormulaC4H8O3
  • Average mass104.104 Da
  • Monoisotopic mass104.047340 Da
  • ChemSpider ID389707
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-3-Hydroxy-2-methylpropanoic acid [ACD/IUPAC Name]
(2S)-3-Hydroxy-2-methylpropansäure [German] [ACD/IUPAC Name]
(S)-3-HYDROXY-2-METHYL-PROPANOIC ACID
(S)-3-Hydroxy-2-methyl-propionic acid
(S)-3-Hydroxyisobutyric acid
(S)-b-Hydroxyisobutyric acid
(S)-β-Hydroxyisobutyric acid
26543-05-5 [RN]
Acide (2S)-3-hydroxy-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-hydroxy-2-methyl-, (2S)- [ACD/Index Name]
More...

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

4654444; 4654446; 4654447 [DBID]
C06001 [DBID]
CHEBI:37373 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 252.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±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): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.69
    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):  229.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  36.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00884  (Modified Grain method)
        Subcooled liquid VP: 0.0112 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:   1.04E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.211E-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):  1.49 Pa (0.0112 mm Hg)
      Log Koa (Koawin est  ): 8.371
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.01E-006 
           Octanol/air (Koa) model:  5.77E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.26E-005 
           Mackay model           :  0.000161 
           Octanol/air (Koa) model:  0.00459 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.6378 E-12 cm3/molecule-sec
          Half-Life =     1.611 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    19.337 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000117 (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:  1.04E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 5.744E+007  hours   (2.393E+006 days)
        Half-Life from Model Lake : 6.266E+008  hours   (2.611E+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       0.000366        38.7         1000       
       Water     34.3            208          1000       
       Soil      65.6            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 388 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement