ChemSpider 2D Image | (1aR,4Z,9S,10S,10aR,13aS,14aS)-1a,5,9-Trimethyl-13-methylene-12-oxo-1a,2,3,6,7,8,9,10,10a,12,13,13a,14,14a-tetradecahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-10-yl acetate | C22H32O5

(1aR,4Z,9S,10S,10aR,13aS,14aS)-1a,5,9-Trimethyl-13-methylene-12-oxo-1a,2,3,6,7,8,9,10,10a,12,13,13a,14,14a-tetradecahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-10-yl acetate

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID4978506

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aR,4Z,9S,10S,10aR,13aS,14aS)-1a,5,9-Trimethyl-13-methylen-12-oxo-1a,2,3,6,7,8,9,10,10a,12,13,13a,14,14a-tetradecahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-10-yl-acetat [German] [ACD/IUPAC Name]
(1aR,4Z,9S,10S,10aR,13aS,14aS)-1a,5,9-Trimethyl-13-methylene-12-oxo-1a,2,3,6,7,8,9,10,10a,12,13,13a,14,14a-tetradecahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-10-yl acetate [ACD/IUPAC Name]
Acétate de (1aR,4Z,9S,10S,10aR,13aS,14aS)-1a,5,9-triméthyl-13-méthylène-12-oxo-1a,2,3,6,7,8,9,10,10a,12,13,13a,14,14a-tétradécahydrooxiréno[4,5]cyclotétradéca[1,2-b]furan-10-yle [French] [ACD/IUPAC Name]
Oxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-one, 10-(acetyloxy)-2,3,6,7,8,9,10,10a,13,13a,14,14a-dodecahydro-1a,5,9-trimethyl-13-methylene-, (1aR,4Z,9S,10S,10aR,13aS,14aS)- [ACD/Index Name]
1a,5,9-Trimethyl-13-methylene-12-oxo-1a,2,3,6,7,8,9,10,10a,12,13,13a,14,14a-tetradecahydrooxireno[2',3':4,5]cyclotetradeca[1,2-b]furan-10-yl acetate
eupalmerin acetate

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

AIDS136283 [DBID]
AIDS-136283 [DBID]
NSC637469 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 502.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 217.2±30.2 °C
Index of Refraction: 1.519
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1635.08
ACD/KOC (pH 5.5): 6947.84
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1635.08
ACD/KOC (pH 7.4): 6947.84
Polar Surface Area: 65 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 337.4±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.5548
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.840E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3854
   Biowin2 (Non-Linear Model)     :   0.6612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5494
   Biowin6 (MITI Non-Linear Model):   0.0976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4734
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.0355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.8029 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3154
      Log Koc:  3.499 

 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 = 2.804 (BCF = 637.4)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+005  hours   (7889 days)
    Half-Life from Model Lake : 2.066E+006  hours   (8.607E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0171          0.474        1000       
   Water     14.5            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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