ChemSpider 2D Image | (S)-3-hydroxylauric acid | C12H24O3

(S)-3-hydroxylauric acid

  • Molecular FormulaC12H24O3
  • Average mass216.317 Da
  • Monoisotopic mass216.172546 Da
  • ChemSpider ID4472230

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Hydroxydodecanoic acid [ACD/IUPAC Name]
(3S)-3-Hydroxydodecansäure [German] [ACD/IUPAC Name]
(S)-3-hydroxylauric acid
Acide (3S)-3-hydroxydodécanoïque [French] [ACD/IUPAC Name]
Dodecanoic acid, 3-hydroxy-, (3S)- [ACD/Index Name]
(S)-3-hydroxydodecanoic acid
(S)-3-OH dodecanoic acid
(S)-3-OH lauric acid
(S)-β-hydroxydodecanoic acid
(S)-β-hydroxylauric acid
More...

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

CHEBI:36210 [DBID]
LMFA01050252 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 348.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.6±6.0 kJ/mol
Flash Point: 178.4±19.7 °C
Index of Refraction: 1.466
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 28.65
ACD/KOC (pH 5.5): 170.85
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.80
Polar Surface Area: 58 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 219.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 7.19E-006 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):  321.3
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-010  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -7.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9844
   Biowin2 (Non-Linear Model)     :   0.9718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5440  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3197  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8054
   Biowin6 (MITI Non-Linear Model):   0.9007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8264
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 11.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.0508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0016 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.53
      Log Koc:  1.162 

 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: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.865E+006  hours   (2.027E+005 days)
    Half-Life from Model Lake : 5.307E+007  hours   (2.211E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0058          11.2         1000       
   Water     18.3            208          1000       
   Soil      81.2            416          1000       
   Sediment  0.513           1.87e+003    0          
     Persistence Time: 465 hr

Click to predict properties on the Chemicalize site


Advertisement