ChemSpider 2D Image | (3aR,6Z,10Z,12S,14Z,15aS)-6,10,14-Trimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-12-yl acetate | C22H30O4

(3aR,6Z,10Z,12S,14Z,15aS)-6,10,14-Trimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-12-yl acetate

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID4943453
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3aR,6Z,10Z,12S,14Z,15aS)-6,10,14-Trimethyl-3-methylen-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-12-yl-acetat [German] [ACD/IUPAC Name]
(3aR,6Z,10Z,12S,14Z,15aS)-6,10,14-Trimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-12-yl acetate [ACD/IUPAC Name]
Acétate de (3aR,6Z,10Z,12S,14Z,15aS)-6,10,14-triméthyl-3-méthylène-2-oxo-2,3,3a,4,5,8,9,12,13,15a-décahydrocyclotétradéca[b]furan-12-yle [French] [ACD/IUPAC Name]
Cyclotetradeca[b]furan-2(3H)-one, 12-(acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-6,10,14-trimethyl-3-methylene-, (3aR,6Z,10Z,12S,14Z,15aS)- [ACD/Index Name]
(3aR-(3aR*,6E,10E,12S*,14E,15aS*))-12-(Acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-6,10,14-trimethyl-3-methylenecyclotetradeca(b)furan-2(3H)-one
104992-94-1 [RN]
Cyclotetradeca(b)furan-2(3H)-one, 12-(acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-6,10,14-trimethyl-3-methylene-, (3aR-(3aR*,6E,10E,12S*,14E,15aS*))-
kericembrenolide A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 250.0±28.5 °C
Index of Refraction: 1.521
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2947.54
ACD/KOC (pH 5.5): 10593.37
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2947.54
ACD/KOC (pH 7.4): 10593.37
Polar Surface Area: 53 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 334.9±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.05441
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.817E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -3.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9252
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7885  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5017
   Biowin6 (MITI Non-Linear Model):   0.1283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0122
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 9.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.000826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.062 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.2883 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.258 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   130.137497 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.681 Min
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.333E+004
      Log Koc:  4.523 

 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 = 3.813 (BCF = 6497)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      212.7  hours   (8.862 days)
    Half-Life from Model Lake :       2479  hours   (103.3 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.68  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0036          0.17         1000       
   Water     4.77            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  57.1            8.1e+003     0          
     Persistence Time: 2.28e+003 hr




                    

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