ChemSpider 2D Image | 2-(1,2-Dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydro-3-furanyl palmitate | C22H38O7

2-(1,2-Dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydro-3-furanyl palmitate

  • Molecular FormulaC22H38O7
  • Average mass414.533 Da
  • Monoisotopic mass414.261749 Da
  • ChemSpider ID8470759

More details:






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

2-(1,2-Dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydro-3-furanyl palmitate [ACD/IUPAC Name]
2-(1,2-Dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydro-3-furanylpalmitat [German] [ACD/IUPAC Name]
Palmitate de 2-(1,2-dihydroxyéthyl)-4-hydroxy-5-oxo-2,5-dihydro-3-furanyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 175.2±23.6 °C
Index of Refraction: 1.515
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4886.97
ACD/KOC (pH 5.5): 15208.69
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4552.29
ACD/KOC (pH 7.4): 14167.11
Polar Surface Area: 113 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 363.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-017  (Modified Grain method)
    Subcooled liquid VP: 2.92E-014 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):  3.244
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4832
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3418  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3650  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3532
   Biowin6 (MITI Non-Linear Model):   0.9909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4442
 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):  3.89E-012 Pa (2.92E-014 mm Hg)
  Log Koa (Koawin est  ): 12.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+005 
       Octanol/air (Koa) model:  0.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2857 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.728 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  128.1
      Log Koc:  2.107 

 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 = 1.901 (BCF = 79.6)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.634E+007  hours   (1.514E+006 days)
    Half-Life from Model Lake : 3.965E+008  hours   (1.652E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.198           1.27         1000       
   Water     27              208          1000       
   Soil      72.2            416          1000       
   Sediment  0.652           1.87e+003    0          
     Persistence Time: 288 hr




                    

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