ChemSpider 2D Image | 1,3-Dihydroxy-2-propanyl 2-hydroxyoctadecanoate | C21H42O5

1,3-Dihydroxy-2-propanyl 2-hydroxyoctadecanoate

  • Molecular FormulaC21H42O5
  • Average mass374.555 Da
  • Monoisotopic mass374.303223 Da
  • ChemSpider ID92678

More details:

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

Glyceryl hydroxystearate
1,3-Dihydroxy-2-propanyl 2-hydroxyoctadecanoate [ACD/IUPAC Name]
1,3-Dihydroxy-2-propanyl-2-hydroxyoctadecanoat [German] [ACD/IUPAC Name]
1323-42-8 [RN]
2-Hydroxyoctadécanoate de 1,3-dihydroxy-2-propanyle [French] [ACD/IUPAC Name]
Octadecanoic acid, 2-hydroxy-, 2-hydroxy-1-(hydroxymethyl)ethyl ester [ACD/Index Name]
1,3-DIHYDROXYPROPAN-2-YL 2-HYDROXYOCTADECANOATE
215-355-9 [EINECS]
GLYCEROL MONOHYDROXYSTEARATE
hydroxyoctadecanoic acid, monoester with glycerol
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 520.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 168.9±19.4 °C
Index of Refraction: 1.480
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18673.12
ACD/KOC (pH 5.5): 39712.18
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18673.04
ACD/KOC (pH 7.4): 39712.00
Polar Surface Area: 87 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 371.9±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-013  (Modified Grain method)
    Subcooled liquid VP: 6.09E-011 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):  0.2024
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -3.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3280
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2899  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1641
   Biowin6 (MITI Non-Linear Model):   0.9865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1191
 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):  8.12E-009 Pa (6.09E-011 mm Hg)
  Log Koa (Koawin est  ): 8.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  369 
       Octanol/air (Koa) model:  0.00012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8456 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1006
      Log Koc:  3.002 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.057E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.773  days   
  Kb Half-Life at pH 7:     197.734  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.210 (BCF = 162.2)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      190.8  hours   (7.951 days)
    Half-Life from Model Lake :       2244  hours   (93.5 days)

 Removal In Wastewater Treatment:
    Total removal:              80.10  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.36  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       0.645           6.97         1000       
   Water     19.3            208          1000       
   Soil      63.8            416          1000       
   Sediment  16.2            1.87e+003    0          
     Persistence Time: 375 hr

Click to predict properties on the Chemicalize site


Advertisement