ChemSpider 2D Image | 2-Hydroxyethyl stearate | C20H40O3

2-Hydroxyethyl stearate

  • Molecular FormulaC20H40O3
  • Average mass328.530 Da
  • Monoisotopic mass328.297760 Da
  • ChemSpider ID23148

More details:






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

203-886-9 [EINECS]
2-Hydroxyethyl octadecanoate
2-Hydroxyethyl stearate [ACD/IUPAC Name]
2-Hydroxyethylstearat [German] [ACD/IUPAC Name]
ETHYLENE GLYCOL MONOSTEARATE
Ethylene glycol, monostearate
Octadecanoic acid, 2-hydroxyethyl ester [ACD/Index Name]
Stéarate de 2-hydroxyéthyle [French] [ACD/IUPAC Name]
Stearic acid, 2-hydroxyethyl ester
[111-60-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS124442 [DBID]
AIDS-124442 [DBID]
BRN 1794033 [DBID]
D01542 [DBID]
Emery 15393 [DBID]
HSDB 1927 [DBID]
Magi 45 [DBID]
MYRJ 45 [DBID]
MYRJ 49 [DBID]
Myrj 51 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2419 (estimated with error: 89) NIST Spectra mainlib_36032
    • Retention Index (Normal Alkane):

      2436 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 111604; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      2403 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 325 C; End time: 5 min; CAS no: 111604; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 454, 1988, 109-120.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 438.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±6.0 kJ/mol
Flash Point: 164.6±14.0 °C
Index of Refraction: 1.457
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.85
ACD/LogD (pH 5.5): 7.87
ACD/BCF (pH 5.5): 567700.63
ACD/KOC (pH 5.5): 457477.66
ACD/LogD (pH 7.4): 7.87
ACD/BCF (pH 7.4): 567700.63
ACD/KOC (pH 7.4): 457477.66
Polar Surface Area: 47 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 359.7±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-008  (Modified Grain method)
    MP  (exp database):  60.5 deg C
    Subcooled liquid VP: 1.41E-007 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):  0.01711
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-007  atm-m3/mole
   Group Method:   4.55E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -4.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0325
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0717  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1295
   Biowin6 (MITI Non-Linear Model):   0.9858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2112
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 11.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4539 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6425
      Log Koc:  3.808 

 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 = 2.958 (BCF = 907.6)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2334  hours   (97.26 days)
    Half-Life from Model Lake : 2.562E+004  hours   (1067 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.251           9.35         1000       
   Water     3.84            360          1000       
   Soil      31.2            720          1000       
   Sediment  64.7            3.24e+003    0          
     Persistence Time: 1.29e+003 hr




                    

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