ChemSpider 2D Image | 5-[(1R,4aS,7E,11aR)-1-Acetoxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-1-pentene-3,5-diyl diacetate | C26H36O7

5-[(1R,4aS,7E,11aR)-1-Acetoxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-1-pentene-3,5-diyl diacetate

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID10200239

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

4-Pentene-1,3-diol, 1-[(1R,4aS,7E,11aR)-1-(acetyloxy)-1,4a,5,6,9,10,11,11a-octahydro-7-methyl-11-methylenecyclonona[c]pyran-4-yl]-4-methyl-, diacetate [ACD/Index Name]
5-[(1R,4aS,7E,11aR)-1-Acetoxy-7-methyl-11-methylen-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-1-penten-3,5-diyl-diacetat [German] [ACD/IUPAC Name]
5-[(1R,4aS,7E,11aR)-1-Acetoxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-1-pentene-3,5-diyl diacetate [ACD/IUPAC Name]
Diacétate de 5-[(1R,4aS,7E,11aR)-1-acétoxy-7-méthyl-11-méthylène-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-méthyl-1-pentène-3,5-diyle [French] [ACD/IUPAC Name]
5-[(1R,4aS,11aR)-1-(acetyloxy)-7-methyl-11-methylidene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methylpent-1-ene-3,5-diyl diacetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463020/
zahavin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 544.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 230.2±30.2 °C
Index of Refraction: 1.515
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3692.10
ACD/KOC (pH 5.5): 12446.53
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3692.10
ACD/KOC (pH 7.4): 12446.53
Polar Surface Area: 88 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 411.5±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-007 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):  0.00764
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45673 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 :   2.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.631E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -7.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7035
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.0770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4120
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  3.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.1363 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.249 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    82.368752 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.035 Min
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.484E+004
      Log Koc:  4.977 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.419E-002  L/mol-sec
  Kb Half-Life at pH 8:     124.981  days   
  Kb Half-Life at pH 7:       3.422  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.009 (BCF = 1.022e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.041E+005  hours   (2.517E+004 days)
    Half-Life from Model Lake :  6.59E+006  hours   (2.746E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.00396         0.23         1000       
   Water     3.58            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  61.5            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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