ChemSpider 2D Image | (6S)-6-[(4R,6S)-4,6-Dihydroxyhenicosyl]-5,6-dihydro-2H-pyran-2-one | C26H48O4

(6S)-6-[(4R,6S)-4,6-Dihydroxyhenicosyl]-5,6-dihydro-2H-pyran-2-one

  • Molecular FormulaC26H48O4
  • Average mass424.657 Da
  • Monoisotopic mass424.355255 Da
  • ChemSpider ID9764688

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S)-6-[(4R,6S)-4,6-Dihydroxyhenicosyl]-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6S)-6-[(4R,6S)-4,6-Dihydroxyhenicosyl]-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(6S)-6-[(4R,6S)-4,6-Dihydroxyhénicosyl]-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
2H-Pyran-2-one, 6-[(4R,6S)-4,6-dihydroxyheneicosyl]-5,6-dihydro-, (6S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 588.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.9±6.0 kJ/mol
Flash Point: 186.9±18.1 °C
Index of Refraction: 1.486
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 260947.14
ACD/KOC (pH 5.5): 262266.41
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 260947.14
ACD/KOC (pH 7.4): 262266.41
Polar Surface Area: 67 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 434.3±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-014  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.0007828
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-008  atm-m3/mole
   Group Method:   5.11E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -5.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1454
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0192  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9920  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9479
   Biowin6 (MITI Non-Linear Model):   0.9195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7847
 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):  2.91E-010 Pa (2.18E-012 mm Hg)
  Log Koa (Koawin est  ): 13.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+004 
       Octanol/air (Koa) model:  6.35 
   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 =  63.2880 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.028 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    :  1.112E+004
      Log Koc:  4.046 

 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 = 2.571 (BCF = 372.2)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.679E+004  hours   (1533 days)
    Half-Life from Model Lake : 4.015E+005  hours   (1.673E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.109           3.47         1000       
   Water     3.78            360          1000       
   Soil      30.2            720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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