Found 130 results

Search term: MF = 'C_{26}H_{38}O_{8}'

ChemSpider 2D Image | [(1S,5S,6S,8R)-8-Acetoxy-5-(1-acetoxy-3-hydroxy-3-methyl-4-penten-1-yl)-1,5,6-trimethyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphthalenyl]methyl acetate | C26H38O8

[(1S,5S,6S,8R)-8-Acetoxy-5-(1-acetoxy-3-hydroxy-3-methyl-4-penten-1-yl)-1,5,6-trimethyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphthalenyl]methyl acetate

  • Molecular FormulaC26H38O8
  • Average mass478.575 Da
  • Monoisotopic mass478.256653 Da
  • ChemSpider ID10018452
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

[(1S,5S,6S,8R)-8-Acetoxy-5-(1-acetoxy-3-hydroxy-3-methyl-4-penten-1-yl)-1,5,6-trimethyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphthalenyl]methyl acetate [ACD/IUPAC Name]
[(1S,5S,6S,8R)-8-Acetoxy-5-(1-acetoxy-3-hydroxy-3-methyl-4-penten-1-yl)-1,5,6-trimethyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphthalinyl]methyl-acetat [German] [ACD/IUPAC Name]
2(1H)-Naphthalenone, 8-(acetyloxy)-5-[1-(acetyloxy)-3-hydroxy-3-methyl-4-penten-1-yl]-1-[(acetyloxy)methyl]-3,4,5,6,7,8-hexahydro-1,5,6-trimethyl-, (1S,5S,6S,8R)- [ACD/Index Name]
Acétate de [(1S,5S,6S,8R)-8-acétoxy-5-(1-acétoxy-3-hydroxy-3-méthyl-4-pentén-1-yl)-1,5,6-triméthyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphtalényl]méthyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL523257/
LEUCASPERONES A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.7±6.0 kJ/mol
Flash Point: 161.3±23.6 °C
Index of Refraction: 1.519
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.36
ACD/KOC (pH 5.5): 1854.69
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.36
ACD/KOC (pH 7.4): 1854.69
Polar Surface Area: 116 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 411.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-010 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):  1.452
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.631E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -13.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4973
   Biowin2 (Non-Linear Model)     :   0.9442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9033  (months      )
   Biowin4 (Primary Survey Model) :   3.3616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7938
   Biowin6 (MITI Non-Linear Model):   0.3798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2155
 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):  2.15E-008 Pa (1.61E-010 mm Hg)
  Log Koa (Koawin est  ): 17.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  140 
       Octanol/air (Koa) model:  9.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5082 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3328
      Log Koc:  3.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.424E-002  L/mol-sec
  Kb Half-Life at pH 8:     108.059  days   
  Kb Half-Life at pH 7:       2.958  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.311 (BCF = 204.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.39E+012  hours   (9.957E+010 days)
    Half-Life from Model Lake : 2.607E+013  hours   (1.086E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       1.87e-005       1.09         1000       
   Water     8.61            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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