ChemSpider 2D Image | Mevalonic acid | C6H12O4

Mevalonic acid

  • Molecular FormulaC6H12O4
  • Average mass148.157 Da
  • Monoisotopic mass148.073563 Da
  • ChemSpider ID388367

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Mevalonic acid [Wiki]
(3R)-3,5-Dihydroxy-3-methylpentanoic acid [ACD/IUPAC Name]
(3R)-3,5-Dihydroxy-3-methylpentansäure [German] [ACD/IUPAC Name]
(R)-(-)-Mevalonic acid
(R)-Mevalonic acid
17817-88-8 [RN]
Acide (3R)-3,5-dihydroxy-3-méthylpentanoïque [French] [ACD/IUPAC Name]
b,d-Dihydroxy-b-methylvaleric Acid
b,d-Dihydroxy-β-methylvaleric acid
Hiochic Acid
More...

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

150-97-0; 17817-88-8 [DBID]
C00418 [DBID]
C02104 [DBID]
CHEBI:17710 [DBID]
CHEBI:28880 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 364.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.6±6.0 kJ/mol
Flash Point: 188.2±21.6 °C
Index of Refraction: 1.499
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.34
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 117.3±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-005  (Modified Grain method)
    Subcooled liquid VP: 5.43E-005 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):  6.041e+005
       log Kow used: -0.58 (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 :   2.27E-012  atm-m3/mole
   Group Method:   1.65E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.098E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -10.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.7196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8299
   Biowin6 (MITI Non-Linear Model):   0.8903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8198
 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):  0.00724 Pa (5.43E-005 mm Hg)
  Log Koa (Koawin est  ): 9.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.000695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  0.0527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3651 E-12 cm3/molecule-sec
      Half-Life =     0.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0234 (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: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.139E+008  hours   (1.308E+007 days)
    Half-Life from Model Lake : 3.425E+009  hours   (1.427E+008 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       5.43e-005       20.8         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


Advertisement