ChemSpider 2D Image | 2-Hydroxyoctanoic acid | C8H16O3

2-Hydroxyoctanoic acid

  • Molecular FormulaC8H16O3
  • Average mass160.211 Da
  • Monoisotopic mass160.109940 Da
  • ChemSpider ID84994

More details:






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

2-Hydroxyoctanoic acid [ACD/IUPAC Name]
(±)-2-Hydroxycaprylic acid
(±)-2-Hydroxyoctanoic acid
0R6X0G0S8A
210-524-3 [EINECS]
2-Hydroxycaprylic acid
2-Hydroxyoctansäure [German] [ACD/IUPAC Name]
617-73-2 [RN]
Acide 2-hydroxyoctanoïque [French] [ACD/IUPAC Name]
a-Hydroxycaprylic acid
More...

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

bmse000572 [DBID]
H7396_SIGMA [DBID]
LMFA01050020 [DBID]
NSC 189703 [DBID]
NSC189703 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 289.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 142.8±16.3 °C
Index of Refraction: 1.463
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.26
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 153.1±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-005  (Modified Grain method)
    MP  (exp database):  70 deg C
    Subcooled liquid VP: 0.000232 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):  1.572e+004
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50240 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 :   4.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -4.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0111
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6680  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4007  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7746
   Biowin6 (MITI Non-Linear Model):   0.8915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7224
 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):  0.0309 Pa (0.000232 mm Hg)
  Log Koa (Koawin est  ): 6.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-005 
       Octanol/air (Koa) model:  8.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00349 
       Mackay model           :  0.0077 
       Octanol/air (Koa) model:  6.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8921 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1585  hours   (66.03 days)
    Half-Life from Model Lake : 1.739E+004  hours   (724.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.27            18.5         1000       
   Water     31.9            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0861          1.87e+003    0          
     Persistence Time: 281 hr




                    

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