ChemSpider 2D Image | 2-Hydroxyethyl laurate | C14H28O3

2-Hydroxyethyl laurate

  • Molecular FormulaC14H28O3
  • Average mass244.370 Da
  • Monoisotopic mass244.203842 Da
  • ChemSpider ID56446

More details:

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

224-159-2 [EINECS]
2-hydroxyethyl dodecanoate
2-Hydroxyethyl laurate [ACD/IUPAC Name]
2-Hydroxyethyllaurat [German] [ACD/IUPAC Name]
4219-48-1 [RN]
Dodecanoic acid, 2-hydroxyethyl ester [ACD/Index Name]
Ethylene glycol monolaurate
Laurate de 2-hydroxyéthyle [French] [ACD/IUPAC Name]
[4219-48-1] [RN]
102685-35-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GL702C7T0M [DBID]
AI3-00825 [DBID]
G-2129 [DBID]
UNII:GL702C7T0M [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 352.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±6.0 kJ/mol
    Flash Point: 136.9±13.2 °C
    Index of Refraction: 1.451
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2379.97
    ACD/KOC (pH 5.5): 9089.62
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2379.97
    ACD/KOC (pH 7.4): 9089.62
    Polar Surface Area: 47 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 260.6±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-006  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  17.14
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.188 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-007  atm-m3/mole
   Group Method:   5.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.498E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -5.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0725
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2576  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1226  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0834
   Biowin6 (MITI Non-Linear Model):   0.9836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0553
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.000845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.0633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9756 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.2
      Log Koc:  2.213 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.619 (BCF = 41.59)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.597E+004  hours   (665.6 days)
    Half-Life from Model Lake : 1.744E+005  hours   (7267 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.853           13.5         1000       
   Water     21.4            208          1000       
   Soil      74.3            416          1000       
   Sediment  3.39            1.87e+003    0          
     Persistence Time: 370 hr

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