ChemSpider 2D Image | 4-Hydroxy-5-(hydroxymethyl)-3-palmitoyl-2(5H)-furanone | C21H36O5

4-Hydroxy-5-(hydroxymethyl)-3-palmitoyl-2(5H)-furanone

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID16133624

More details:






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

2(5H)-Furanone, 4-hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)- [ACD/Index Name]
3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)furan-2(5H)-one
4-Hydroxy-5-(hydroxymethyl)-3-palmitoyl-2(5H)-furanon [German] [ACD/IUPAC Name]
4-Hydroxy-5-(hydroxymethyl)-3-palmitoyl-2(5H)-furanone [ACD/IUPAC Name]
4-Hydroxy-5-(hydroxyméthyl)-3-palmitoyl-2(5H)-furanone [French] [ACD/IUPAC Name]
(5R)-3-Hexadecanoyl-5-hydroxymethyltetronic acid
154639-24-4 [RN]
3-HEXADECANOYL-4-HYDROXY-5-(HYDROXYMETHYL)-5H-FURAN-2-ONE
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
4-hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 546.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 183.6±23.6 °C
Index of Refraction: 1.504
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 6.41
ACD/KOC (pH 5.5): 16.54
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 7.84
Polar Surface Area: 84 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 343.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-014  (Modified Grain method)
    Subcooled liquid VP: 4.05E-012 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):  4.826
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029426 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1790
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1208  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1536
   Biowin6 (MITI Non-Linear Model):   0.9709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9136
 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):  5.4E-010 Pa (4.05E-012 mm Hg)
  Log Koa (Koawin est  ): 13.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E+003 
       Octanol/air (Koa) model:  5.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5960 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  54.26
      Log Koc:  1.735 

 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 = 1.461 (BCF = 28.92)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.394E+007  hours   (3.081E+006 days)
    Half-Life from Model Lake : 8.067E+008  hours   (3.361E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.267           3.46         1000       
   Water     22              360          1000       
   Soil      74.2            720          1000       
   Sediment  3.56            3.24e+003    0          
     Persistence Time: 519 hr




                    

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