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ChemSpider 2D Image | 2-Methoxyethyl laurate | C15H30O3

2-Methoxyethyl laurate

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID72762

More details:

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

228-627-7 [EINECS]
2-METHOXYETHYL DODECANOATE
2-Methoxyethyl laurate [ACD/IUPAC Name]
2-Methoxyethyllaurat [German] [ACD/IUPAC Name]
6309-52-0 [RN]
Dodecanoic acid, 2-methoxyethyl ester [ACD/Index Name]
Laurate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
63978-58-5 [RN]

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

AI3-32003 [DBID]
NSC42579 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 333.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 117.8±11.9 °C
Index of Refraction: 1.438
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7460.04
ACD/KOC (pH 5.5): 20592.01
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7460.04
ACD/KOC (pH 7.4): 20592.01
Polar Surface Area: 36 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 286.0±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000509  (Modified Grain method)
    Subcooled liquid VP: 0.00106 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):  1.119
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-005  atm-m3/mole
   Group Method:   7.92E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -2.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5598
   Biowin2 (Non-Linear Model)     :   0.8621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0580  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9632  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8824
   Biowin6 (MITI Non-Linear Model):   0.9307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5857
 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):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 7.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.00106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6521 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.6
      Log Koc:  2.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.295  days   
  Kb Half-Life at pH 7:       3.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.157 (BCF = 143.7)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      120.5  hours   (5.02 days)
    Half-Life from Model Lake :       1449  hours   (60.38 days)

 Removal In Wastewater Treatment:
    Total removal:              78.05  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.29  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.823           11.3         1000       
   Water     17.9            360          1000       
   Soil      60.5            720          1000       
   Sediment  20.8            3.24e+003    0          
     Persistence Time: 575 hr

Click to predict properties on the Chemicalize site


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