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Search term: MF = 'C_{22}H_{42}O_{6}'
ChemSpider 2D Image | 1-(2,3-Dihydroxypropoxy)-1-oxo-2-propanyl palmitate | C22H42O6

1-(2,3-Dihydroxypropoxy)-1-oxo-2-propanyl palmitate

  • Molecular FormulaC22H42O6
  • Average mass402.565 Da
  • Monoisotopic mass402.298126 Da
  • ChemSpider ID92681

More details:

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

1-(2,3-Dihydroxypropoxy)-1-oxo-2-propanyl palmitate [ACD/IUPAC Name]
1-(2,3-Dihydroxypropoxy)-1-oxo-2-propanylpalmitat [German] [ACD/IUPAC Name]
1335-49-5 [RN]
215-636-6 [EINECS]
Hexadecanoic acid, 2-(2,3-dihydroxypropoxy)-1-methyl-2-oxoethyl ester [ACD/Index Name]
Palmitate de 1-(2,3-dihydroxypropoxy)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
1-(2,3-DIHYDROXYPROPOXY)-1-OXOPROPAN-2-YL HEXADECANOATE
2-(hexadecanoyloxy)propionic acid, monoester with glycerol
Hexadecanoic acid, 1-carboxyethyl ester, monoester with 1,2,3-propanetriol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 518.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 165.0±19.4 °C
Index of Refraction: 1.472
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45466.25
ACD/KOC (pH 5.5): 75085.57
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45466.14
ACD/KOC (pH 7.4): 75085.41
Polar Surface Area: 93 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 394.4±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-011  (Modified Grain method)
    Subcooled liquid VP: 9.22E-010 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):  0.04947
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -7.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3301
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2082  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2528  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2144
   Biowin6 (MITI Non-Linear Model):   0.9892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0526
 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):  1.23E-007 Pa (9.22E-010 mm Hg)
  Log Koa (Koawin est  ): 13.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  4.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1699 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.8
      Log Koc:  2.149 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.410E-001  L/mol-sec
  Kb Half-Life at pH 8:      56.882  days   
  Kb Half-Life at pH 7:       1.557  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.606 (BCF = 403.6)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.407E+006  hours   (1.003E+005 days)
    Half-Life from Model Lake : 2.626E+007  hours   (1.094E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.274           7.1          1000       
   Water     10.5            360          1000       
   Soil      49.6            720          1000       
   Sediment  39.5            3.24e+003    0          
     Persistence Time: 852 hr

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