(1aS,4aS,7S,8aR)-4a-Methyl-3-[(1R,2R,3R)-2-methyl-3-[(2R,3E)-6-methyl-3-hepten-2-yl]-2-(2-oxoethyl)cyclopentyl]-4-oxo-4,4a,5,6,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-7-yl acetate

Molecular FormulaC₂₉H₄₂O₅
Average mass470.641 Da
Monoisotopic mass470.303223 Da
ChemSpider ID9973260

- Double-bond stereo
- 8 of 8 defined stereocentres

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Names and Synonyms

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

(1aS,4aS,7S,8aR)-4a-Methyl-3-[(1R,2R,3R)-2-methyl-3-[(2R,3E)-6-methyl-3-hepten-2-yl]-2-(2-oxoethyl)cyclopentyl]-4-oxo-4,4a,5,6,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-7-yl acetate [ACD/IUPAC Name]

Acétate de (1aS,4aS,7S,8aR)-4a-méthyl-3-[(1R,2R,3R)-2-méthyl-3-[(2R,3E)-6-méthyl-3-heptén-2-yl]-2-(2-oxoéthyl)cyclopentyl]-4-oxo-4,4a,5,6,7,8-hexahydro-1aH-naphto[1,8a-b]oxirén-7-yle [French] [ACD/IUPAC Name]

Cyclopentaneacetaldehyde, 2-[(1aS,4aS,7S,8aR)-7-(acetyloxy)-1a,4,4a,5,7,8-hexahydro-4a-methyl-4-oxo-6H-naphth[1,8a-b]oxiren-3-yl]-5-[(1R,2E)-1,5-dimethyl-2-hexen-1-yl]-1-methyl-, (1R,2R,5R)- [ACD/Index Name]

luffasterol C

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.1±0.1 g/cm³
Boiling Point:	566.6±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	85.1±3.0 kJ/mol
Flash Point:	238.4±30.2 °C
Index of Refraction:	1.536
Molar Refractivity:	131.7±0.4 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	1

ACD/LogP:	5.90
ACD/LogD (pH 5.5):	5.68
ACD/BCF (pH 5.5):	12178.02
ACD/KOC (pH 5.5):	29244.48
ACD/LogD (pH 7.4):	5.68
ACD/BCF (pH 7.4):	12178.02
ACD/KOC (pH 7.4):	29244.48
Polar Surface Area:	73 Å²
Polarizability:	52.2±0.5 10^-24cm³
Surface Tension:	43.2±5.0 dyne/cm
Molar Volume:	422.1±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.002114
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -9.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0900
   Biowin2 (Non-Linear Model)     :   0.1874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6541  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1020  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5561
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9413
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 16.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  7.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.8308 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 192.4308 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.694 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.667 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.258E+004
      Log Koc:  4.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.303E+008  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  3.055E+007  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.053  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.227  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.455 (BCF = 2.85e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.369E+008  hours   (1.404E+007 days)
    Half-Life from Model Lake : 3.675E+009  hours   (1.531E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.00037         0.684        1000       
   Water     0.757           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46.3            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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(1aS,4aS,7S,8aR)-4a-Methyl-3-[(1R,2R,3R)-2-methyl-3-[(2R,3E)-6-methyl-3-hepten-2-yl]-2-(2-oxoethyl)cyclopentyl]-4-oxo-4,4a,5,6,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-7-yl acetate

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