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ChemSpider 2D Image | MFCD00026666 | C21H42O2

MFCD00026666

  • Molecular FormulaC21H42O2
  • Average mass326.557 Da
  • Monoisotopic mass326.318481 Da
  • ChemSpider ID7870

More details:






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

112-10-7 [RN]
203-934-9 [EINECS]
Isopropyl stearate [ACD/IUPAC Name]
Isopropylstearat [German] [ACD/IUPAC Name]
MFCD00026666
Octadecanoic acid, 1-methylethyl ester [ACD/Index Name]
Stéarate d'isopropyle [French] [ACD/IUPAC Name]
[112-10-7]
10/7/112
1-METHYLETHYL OCTADECANOATE
More...

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

43253ZW1MZ [DBID]
BRN 1791443 [DBID]
UNII:43253ZW1MZ [DBID]
UNII-43253ZW1MZ [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2212 (estimated with error: 47) NIST Spectra mainlib_150535, replib_292753
    • Retention Index (Linear):

      2217 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 280 C; End time: 0 min; Start time: 0 min; CAS no: 112107; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Casoli, A.; Musini, P.C.; Palla, G., Gas chromatographic-mass spectrometric approach to the problem of characterizing binding media in paintings, J. Chromatogr. A, 731, 1996, 237-246.) 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: 368.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 179.3±8.8 °C
Index of Refraction: 1.446
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.56
ACD/LogD (pH 5.5): 9.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2499279.00
ACD/LogD (pH 7.4): 9.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2499279.00
Polar Surface Area: 26 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 379.0±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) =  9.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-005  (Modified Grain method)
    MP  (exp database):  28 deg C
    BP  (exp database):  207 @ 6 mm Hg deg C
    VP  (exp database):  3.97E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 4.25E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001341
       log Kow used: 9.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001796 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:   9.30E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.14  (KowWin est)
  Log Kaw used:  0.071  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.069
      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)    :   0.8256
   Biowin6 (MITI Non-Linear Model):   0.9149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7015
 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):  0.00567 Pa (4.25E-005 mm Hg)
  Log Koa (Koawin est  ): 9.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000529 
       Octanol/air (Koa) model:  0.000288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0188 
       Mackay model           :  0.0406 
       Octanol/air (Koa) model:  0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8935 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.781E+005
      Log Koc:  5.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.855  hours
    Half-Life from Model Lake :      171.8  hours   (7.157 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.347           10.3         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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