ChemSpider 2D Image | Propyl stearate | C21H42O2

Propyl stearate

  • Molecular FormulaC21H42O2
  • Average mass326.557 Da
  • Monoisotopic mass326.318481 Da
  • ChemSpider ID69620

More details:






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

222-855-0 [EINECS]
Octadecanoic acid, propyl ester [ACD/Index Name]
propyl octadecanoate
Propyl stearate [ACD/IUPAC Name]
Propylstearat [German] [ACD/IUPAC Name]
Stéarate de propyle [French] [ACD/IUPAC Name]
Stearic acid, propyl ester
[3634-92-2]
3133-01-5 [RN]
3634-92-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-31586 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A fatty acid ester obtained by formal condensation between the carboxy group of stearic (octadecanoic) acid and the hydroxy group of propanol. ChEBI CHEBI:64761
  • Gas Chromatography
    • Retention Index (Kovats):

      2276 (estimated with error: 47) NIST Spectra mainlib_113047, replib_37871, replib_36397, replib_109458
    • Retention Index (Normal Alkane):

      2273 (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: 3634922; 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):

      2296 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 3634922; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      2294 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 3634922; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) 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: 375.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 185.0±8.9 °C
Index of Refraction: 1.447
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.74
ACD/LogD (pH 5.5): 9.35
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2893677.25
ACD/LogD (pH 7.4): 9.35
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2893677.25
Polar Surface Area: 26 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 378.7±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) =  9.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-005  (Modified Grain method)
    MP  (exp database):  28.9 deg C
    Subcooled liquid VP: 3.9E-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):  0.0001161
       log Kow used: 9.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-002  atm-m3/mole
   Group Method:   5.60E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.21  (KowWin est)
  Log Kaw used:  0.071  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8747
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9746
   Biowin6 (MITI Non-Linear Model):   0.9649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9989
 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):  0.0052 Pa (3.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.000338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.0263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6091 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+005
      Log Koc:  5.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.417E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.881  days   
  Kb Half-Life at pH 7:       9.086  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.863  hours
    Half-Life from Model Lake :      171.9  hours   (7.16 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.35            10.4         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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