ChemSpider 2D Image | (2Z)-4-[(1S,4R,4aS,6R)-6-Acetoxy-4-(6-acetoxy-1-hepten-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-yl]-2-methyl-2-buten-1-yl acetate | C26H36O9

(2Z)-4-[(1S,4R,4aS,6R)-6-Acetoxy-4-(6-acetoxy-1-hepten-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-yl]-2-methyl-2-buten-1-yl acetate

  • Molecular FormulaC26H36O9
  • Average mass492.559 Da
  • Monoisotopic mass492.235931 Da
  • ChemSpider ID8848119

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2Z)-4-[(1S,4R,4aS,6R)-6-Acetoxy-4-(6-acetoxy-1-hepten-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-yl]-2-methyl-2-buten-1-yl acetate [ACD/IUPAC Name]
(2Z)-4-[(1S,4R,4aS,6R)-6-Acetoxy-4-(6-acetoxy-1-hepten-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-yl]-2-methyl-2-buten-1-yl-acetat [German] [ACD/IUPAC Name]
1H,3H-Pyrano[3,4-c]pyran-3-one, 6-(acetyloxy)-1-[(2Z)-4-(acetyloxy)-3-methyl-2-buten-1-yl]-4-[5-(acetyloxy)-1-methylenehexyl]-4,4a,5,6-tetrahydro-, (1S,4R,4aS,6R)- [ACD/Index Name]
Acétate de (2Z)-4-[(1S,4R,4aS,6R)-6-acétoxy-4-(6-acétoxy-1-heptén-2-yl)-3-oxo-4,4a,5,6-tétrahydro-1H,3H-pyrano[3,4-c]pyran-1-yl]-2-méthyl-2-butén-1-yle [French] [ACD/IUPAC Name]
alcyonolide 5

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 261.0±31.5 °C
Index of Refraction: 1.515
Molar Refractivity: 126.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.74
ACD/KOC (pH 5.5): 1597.58
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.74
ACD/KOC (pH 7.4): 1597.58
Polar Surface Area: 114 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 419.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-011  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  0.5562
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89638 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.264E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -9.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8624
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6628  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9159
   Biowin6 (MITI Non-Linear Model):   0.4902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5762
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 13.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  9.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.3308 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.165 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    81.168747 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.331 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.16E+005
      Log Koc:  5.500 

 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 = 2.147 (BCF = 140.2)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.073E+008  hours   (1.697E+007 days)
    Half-Life from Model Lake : 4.444E+009  hours   (1.852E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00512         0.244        1000       
   Water     14.3            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  1.67            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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