ChemSpider 2D Image | (2S)-3-(Benzyloxy)-2-hydroxypropyl palmitate | C26H44O4

(2S)-3-(Benzyloxy)-2-hydroxypropyl palmitate

  • Molecular FormulaC26H44O4
  • Average mass420.625 Da
  • Monoisotopic mass420.323975 Da
  • ChemSpider ID9297791

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-(Benzyloxy)-2-hydroxypropyl palmitate [ACD/IUPAC Name]
(2S)-3-(Benzyloxy)-2-hydroxypropylpalmitat [German] [ACD/IUPAC Name]
1487-50-9 [RN]
Hexadecanoic acid, (2S)-2-hydroxy-3-(phenylmethoxy)propyl ester [ACD/Index Name]
Palmitate de (2S)-3-(benzyloxy)-2-hydroxypropyle [French] [ACD/IUPAC Name]
[S,(+)]-3-O-Benzyl-1-O-palmitoyl-L-glycerol
1-O-hexadecanoyl-3-O-benzyl-sn-glycerol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 532.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 165.9±20.8 °C
Index of Refraction: 1.493
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 9.23
ACD/LogD (pH 5.5): 8.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1649078.38
ACD/LogD (pH 7.4): 8.90
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1649074.75
Polar Surface Area: 56 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 427.1±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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-012  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  0.002227
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-010  atm-m3/mole
   Group Method:   1.09E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7694
   Biowin2 (Non-Linear Model)     :   0.9203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8815  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6929
   Biowin6 (MITI Non-Linear Model):   0.7297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4698
 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):  5.2E-008 Pa (3.9E-010 mm Hg)
  Log Koa (Koawin est  ): 15.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.7 
       Octanol/air (Koa) model:  454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4298 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.650 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    :  2.278E+004
      Log Koc:  4.357 

 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 = 1.790 (BCF = 61.72)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.102E+008  hours   (4.59E+006 days)
    Half-Life from Model Lake : 1.202E+009  hours   (5.007E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0968          5.3          1000       
   Water     3.53            360          1000       
   Soil      34.3            720          1000       
   Sediment  62.1            3.24e+003    0          
     Persistence Time: 1.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement