ChemSpider 2D Image | 2-Hydroxypropyl stearate | C21H42O3

2-Hydroxypropyl stearate

  • Molecular FormulaC21H42O3
  • Average mass342.556 Da
  • Monoisotopic mass342.313385 Da
  • ChemSpider ID14186

More details:






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

1323-39-3 [RN]
215-354-3 [EINECS]
2-hydroxypropyl octadecanoate
2-Hydroxypropyl stearate [ACD/IUPAC Name]
2-Hydroxypropylstearat [German] [ACD/IUPAC Name]
MFCD00021902 [MDL number]
Octadecanoic Acid Monoester with 1,2-Propanediol
Octadecanoic acid, 2-hydroxypropyl ester [ACD/Index Name]
Octadecanoic acid,2-hydroxypropyl ester
PROPYLENE GLYCOL 1-STEARATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

32I3MRN561 [DBID]
UNII:32I3MRN561 [DBID]
AI3-00975 [DBID]
Crill 26 [DBID]
FEMA No. 2942 [DBID]
Nonex 32 [DBID]
NSC 4841 [DBID]
USAF KE-13 [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: 447.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.5±6.0 kJ/mol
Flash Point: 166.7±14.0 °C
Index of Refraction: 1.457
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.20
ACD/LogD (pH 5.5): 8.18
ACD/BCF (pH 5.5): 975997.13
ACD/KOC (pH 5.5): 674242.19
ACD/LogD (pH 7.4): 8.18
ACD/BCF (pH 7.4): 975997.13
ACD/KOC (pH 7.4): 674242.19
Polar Surface Area: 47 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 376.5±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.006205
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-006  atm-m3/mole
   Group Method:   1.07E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.136E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -4.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0258
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9810  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9881
   Biowin6 (MITI Non-Linear Model):   0.9653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9398
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9520 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9933
      Log Koc:  3.997 

 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 = 2.386 (BCF = 243.1)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1015  hours   (42.28 days)
    Half-Life from Model Lake : 1.122E+004  hours   (467.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.206           8.04         1000       
   Water     3.67            360          1000       
   Soil      31.4            720          1000       
   Sediment  64.7            3.24e+003    0          
     Persistence Time: 1.32e+003 hr




                    

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