(1aR,1bR,4aR,5S,7E,9S,11E,14aR)-7,11,14a-Trimethyl-4-methylene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,9-diyl diacetate

Molecular FormulaC₂₄H₃₂O₇
Average mass432.507 Da
Monoisotopic mass432.214813 Da
ChemSpider ID8201375

- Double-bond stereo
- 6 of 6 defined stereocentres

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Names and Synonyms

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

(1aR,1bR,4aR,5S,7E,9S,11E,14aR)-7,11,14a-Trimethyl-4-methylen-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,9-diyl-diacetat [German] [ACD/IUPAC Name]

(1aR,1bR,4aR,5S,7E,9S,11E,14aR)-7,11,14a-Trimethyl-4-methylene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,9-diyl diacetate [ACD/IUPAC Name]

Diacétate de (1aR,1bR,4aR,5S,7E,9S,11E,14aR)-7,11,14a-triméthyl-4-méthylène-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodécahydrooxiréno[13,14]cyclotétradéca[1,2-b]furane-5,9-diyle [French] [ACD/IUPAC Name]

Oxireno[13,14]cyclotetradeca[1,2-b]furan-3(1bH)-one, 5,9-bis(acetyloxy)-1a,4,4a,5,6,9,10,13,14,14a-decahydro-7,11,14a-trimethyl-4-methylene-, (1aR,1bR,4aR,5S,7E,9S,11E,14aR)- [ACD/Index Name]

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL477926/

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	553.5±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	83.4±3.0 kJ/mol
Flash Point:	237.3±30.2 °C
Index of Refraction:	1.531
Molar Refractivity:	113.2±0.4 cm³
#H bond acceptors:	7
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.60
ACD/LogD (pH 5.5):	3.69
ACD/BCF (pH 5.5):	376.98
ACD/KOC (pH 5.5):	2430.69
ACD/LogD (pH 7.4):	3.69
ACD/BCF (pH 7.4):	376.98
ACD/KOC (pH 7.4):	2430.69
Polar Surface Area:	91 Å²
Polarizability:	44.9±0.5 10^-24cm³
Surface Tension:	43.5±5.0 dyne/cm
Molar Volume:	365.7±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-010  (Modified Grain method)
    Subcooled liquid VP: 3.17E-008 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):  0.8404
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.726 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 :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.706E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5329
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6936
   Biowin6 (MITI Non-Linear Model):   0.1394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2146
 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):  4.23E-006 Pa (3.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  3.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.5064 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.815E+004
      Log Koc:  4.449 

 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 = 2.328 (BCF = 213)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.227E+007  hours   (3.428E+006 days)
    Half-Life from Model Lake : 8.975E+008  hours   (3.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00283         0.25         1000       
   Water     12.6            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

Click to predict properties on the Chemicalize site

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(1aR,1bR,4aR,5S,7E,9S,11E,14aR)-7,11,14a-Trimethyl-4-methylene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,9-diyl diacetate

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