ChemSpider 2D Image | (1aS,4aS,7S,8aR)-4a-Methyl-3-[(1R,2R,3R)-2-methyl-3-[(2R)-6-methyl-2-heptanyl]-2-(2-oxoethyl)cyclopentyl]-4-oxo-4,4a,5,6,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-7-yl acetate | C29H44O5

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

  • Molecular FormulaC29H44O5
  • Average mass472.657 Da
  • Monoisotopic mass472.318878 Da
  • ChemSpider ID9013494
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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)-6-methyl-2-heptanyl]-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]
(1aS,4aS,7S,8aR)-4a-Methyl-3-[(1R,2R,3R)-2-methyl-3-[(2R)-6-methyl-2-heptanyl]-2-(2-oxoethyl)cyclopentyl]-4-oxo-4,4a,5,6,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1aS,4aS,7S,8aR)-4a-méthyl-3-[(1R,2R,3R)-2-méthyl-3-[(2R)-6-méthyl-2-heptanyl]-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)-1,5-dimethylhexyl]-1-methyl-, (1R,2R,5R)- [ACD/Index Name]
luffasterol 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: 566.8±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: 238.1±30.2 °C
Index of Refraction: 1.527
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 21975.00
ACD/KOC (pH 5.5): 44620.92
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 21975.00
ACD/KOC (pH 7.4): 44620.92
Polar Surface Area: 73 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 428.8±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.001345
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042509 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 :   4.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.410E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -9.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0890
   Biowin2 (Non-Linear Model)     :   0.1831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6496  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6365
   Biowin6 (MITI Non-Linear Model):   0.1573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7423
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 16.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0699 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (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 = 4.620 (BCF = 4.173e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.967E+008  hours   (1.236E+007 days)
    Half-Life from Model Lake : 3.237E+009  hours   (1.349E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.000356        1.28         1000       
   Water     0.687           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.43e+004 hr




                    

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