ChemSpider 2D Image | 4-Hydroxy-4-methylpentanoic acid | C6H12O3

4-Hydroxy-4-methylpentanoic acid

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID10466768

More details:

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

4-Hydroxy-4-methylpentanoic acid [ACD/IUPAC Name]
4-Hydroxy-4-methylpentansäure [German] [ACD/IUPAC Name]
Acide 4-hydroxy-4-méthylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-hydroxy-4-methyl- [ACD/Index Name]
23327-19-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 270.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.1±6.0 kJ/mol
Flash Point: 131.8±19.1 °C
Index of Refraction: 1.462
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: 0.00
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.65
ACD/LogD (pH 7.4): -2.50
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: 41.8±3.0 dyne/cm
Molar Volume: 119.8±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00236  (Modified Grain method)
    Subcooled liquid VP: 0.00451 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):  2.845e+005
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2179e+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 :   6.22E-011  atm-m3/mole
   Group Method:   1.44E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -8.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5734
   Biowin2 (Non-Linear Model)     :   0.5130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0596  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6674
   Biowin6 (MITI Non-Linear Model):   0.7580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5815
 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):  0.601 Pa (0.00451 mm Hg)
  Log Koa (Koawin est  ): 9.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-006 
       Octanol/air (Koa) model:  0.000292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00018 
       Mackay model           :  0.000399 
       Octanol/air (Koa) model:  0.0228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9207 E-12 cm3/molecule-sec
      Half-Life =     1.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00029 (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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.674E+007  hours   (1.948E+006 days)
    Half-Life from Model Lake : 5.099E+008  hours   (2.125E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000333        37.1         1000       
   Water     37.5            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr


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