ChemSpider 2D Image | (R)-3-hydroxy-3-methyl-2-oxopentanoic acid | C6H10O4

(R)-3-hydroxy-3-methyl-2-oxopentanoic acid

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID10128321

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Hydroxy-3-methyl-2-oxopentanoic acid [ACD/IUPAC Name]
(3R)-3-Hydroxy-3-methyl-2-oxopentansäure [German] [ACD/IUPAC Name]
(R)-3-hydroxy-3-methyl-2-oxopentanoic acid
Acide (3R)-3-hydroxy-3-méthyl-2-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 3-hydroxy-3-methyl-2-oxo-, (3R)- [ACD/Index Name]
(R)-3-hydroxy-3-methyl-2-oxopentanoate
(R)-3-hydroxy-3-methyl-2-oxovaleric acid
1315049-53-6 [RN]
4961459 [Beilstein]

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

C14463 [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: 243.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.9±6.0 kJ/mol
Flash Point: 115.5±19.1 °C
Index of Refraction: 1.476
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 116.9±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000189  (Modified Grain method)
    Subcooled liquid VP: 0.000573 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: -1.35 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -7.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5667
   Biowin2 (Non-Linear Model)     :   0.4634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0287  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5764
   Biowin6 (MITI Non-Linear Model):   0.5765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5555
 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):  0.0764 Pa (0.000573 mm Hg)
  Log Koa (Koawin est  ): 6.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-005 
       Octanol/air (Koa) model:  3.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00142 
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  2.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0003 E-12 cm3/molecule-sec
      Half-Life =     2.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00227 (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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.892E+005  hours   (3.705E+004 days)
    Half-Life from Model Lake :   9.7E+006  hours   (4.042E+005 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       0.0187          51.3         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

Click to predict properties on the Chemicalize site


Advertisement