ChemSpider 2D Image | Leucic acid | C6H12O3

Leucic acid

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID83753

More details:






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

233-677-8 [EINECS]
237-329-6 [EINECS]
2-Hydroxy-4-methylpentanoic acid [ACD/IUPAC Name]
2-HYDROXY-4-METHYL-PENTANOIC ACID
2-Hydroxy-4-methylpentansäure [German] [ACD/IUPAC Name]
2-hydroxy-4-methyl-Valeric acid
2-Hydroxy-4-methylvaleric acid
2-Hydroxyisocaproic acid
498-36-2 [RN]
Acide 2-hydroxy-4-méthylpentanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8RN4NSX3TY [DBID]
MFCD00004246 [DBID]
UNII:8RN4NSX3TY [DBID]
219819_ALDRICH [DBID]
6B33FPI2OZ [DBID]
bmse000338 [DBID]
C03264 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an <stereo>alpha</stereo>-hydroxy analogue of leucine. A bacterial metabolite, it h as also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. ChEBI CHEBI:59783
      A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it h; as also been is olated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59783
      A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isol ated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. ChEBI CHEBI:59783
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 251.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.8±6.0 kJ/mol
Flash Point: 120.1±16.3 °C
Index of Refraction: 1.458
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 120.5±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00217  (Modified Grain method)
    Subcooled liquid VP: 0.00339 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):  1.655e+005
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2364e+005 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 :   2.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.280E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -4.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9160
   Biowin2 (Non-Linear Model)     :   0.9475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4317  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1721  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6102
   Biowin6 (MITI Non-Linear Model):   0.7536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6908
 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):  0.452 Pa (0.00339 mm Hg)
  Log Koa (Koawin est  ): 5.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-006 
       Octanol/air (Koa) model:  1.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00024 
       Mackay model           :  0.000531 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0576 E-12 cm3/molecule-sec
      Half-Life =     0.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000385 (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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2541  hours   (105.9 days)
    Half-Life from Model Lake : 2.782E+004  hours   (1159 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.58            23.2         1000       
   Water     38.7            208          1000       
   Soil      58.7            416          1000       
   Sediment  0.0703          1.87e+003    0          
     Persistence Time: 272 hr




                    

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