ChemSpider 2D Image | (2R,3S)-2-(Hydroxymethyl)-6-oxotetrahydro-2H-pyran-3-yl myristate | C20H36O5

(2R,3S)-2-(Hydroxymethyl)-6-oxotetrahydro-2H-pyran-3-yl myristate

  • Molecular FormulaC20H36O5
  • Average mass356.497 Da
  • Monoisotopic mass356.256287 Da
  • ChemSpider ID140943
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-2-(Hydroxymethyl)-6-oxotetrahydro-2H-pyran-3-yl myristate [ACD/IUPAC Name]
(2R,3S)-2-(hydroxymethyl)-6-oxotetrahydro-2H-pyran-3-yl tetradecanoate (non-preferred name)
(2R,3S)-2-(Hydroxymethyl)-6-oxotetrahydro-2H-pyran-3-ylmyristat [German] [ACD/IUPAC Name]
Myristate de (2R,3S)-2-(hydroxyméthyl)-6-oxotétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
(2R,3S)-2-(HYDROXYMETHYL)-6-OXOOXAN-3-YL TETRADECANOATE
(2R,3S)-2-(Hydroxymethyl)-6-oxotetrahydro-2H-pyran-3-yl tetradecanoate
153764-21-7 [RN]
2,3-Dideoxy-D-erythro-Hexonic acid δ-lactone, 5-tetradecanoate
4-O-C14-DDGL
4-O-Tetradecanoyl-2,3-dideoxyglucono-1,5-lactone
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: 450.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.8±6.0 kJ/mol
Flash Point: 145.3±13.1 °C
Index of Refraction: 1.482
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8509.01
ACD/KOC (pH 5.5): 22625.47
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8509.01
ACD/KOC (pH 7.4): 22625.47
Polar Surface Area: 73 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 343.4±5.0 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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-009 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):  2.637
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-010  atm-m3/mole
   Group Method:   2.68E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.661E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -7.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1933
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1501  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2073
   Biowin6 (MITI Non-Linear Model):   0.9811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0920
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 12.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  0.403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1249 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.124 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    :  904.4
      Log Koc:  2.956 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.764 (BCF = 58.04)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.125E+007  hours   (1.719E+006 days)
    Half-Life from Model Lake :   4.5E+008  hours   (1.875E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.226           8.25         1000       
   Water     17.1            360          1000       
   Soil      76.2            720          1000       
   Sediment  6.53            3.24e+003    0          
     Persistence Time: 685 hr




                    

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