ChemSpider 2D Image | (1R,3S,3aS,5R,6aR,7S,8S,10aS)-7,8-Dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-10-oxodecahydronaphtho[1,8a-c]furan-1,3,5-triyl triacetate | C26H36O8

(1R,3S,3aS,5R,6aR,7S,8S,10aS)-7,8-Dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-10-oxodecahydronaphtho[1,8a-c]furan-1,3,5-triyl triacetate

  • Molecular FormulaC26H36O8
  • Average mass476.559 Da
  • Monoisotopic mass476.241028 Da
  • ChemSpider ID8203533

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3S,3aS,5R,6aR,7S,8S,10aS)-7,8-Dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-10-oxodecahydronaphtho[1,8a-c]furan-1,3,5-triyl triacetate [ACD/IUPAC Name]
(1R,3S,3aS,5R,6aR,7S,8S,10aS)-7,8-Dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-10-oxodecahydronaphtho[1,8a-c]furan-1,3,5-triyl-triacetat [German] [ACD/IUPAC Name]
1H-Naphtho[1,8a-c]furan-10(3H)-one, 1,3,5-tris(acetyloxy)octahydro-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-, (1R,3S,3aS,5R,6aR,7S,8S,10aS)- [ACD/Index Name]
Triacétate de (1R,3S,3aS,5R,6aR,7S,8S,10aS)-7,8-diméthyl-7-[(2E)-3-méthyl-2,4-pentadién-1-yl]-10-oxodécahydronaphto[1,8a-c]furane-1,3,5-triyle [French] [ACD/IUPAC Name]
(1R,3S,3aS,5R,6aR,7S,8S,10aS)-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-10-oxodecahydronaphtho[1,8a-c]furan-1,3,5-triyl triacetate
Casearinone A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL525043/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 233.8±30.2 °C
Index of Refraction: 1.523
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 912.40
ACD/KOC (pH 5.5): 4576.17
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 912.40
ACD/KOC (pH 7.4): 4576.17
Polar Surface Area: 105 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 402.8±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-010  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  0.53
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.815E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -12.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3348
   Biowin2 (Non-Linear Model)     :   0.7597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1112  (months      )
   Biowin4 (Primary Survey Model) :   3.5082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7905
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8348
 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):  5.21E-006 Pa (3.91E-008 mm Hg)
  Log Koa (Koawin est  ): 16.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  8.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.3737 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8384
      Log Koc:  3.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.575E-002  L/mol-sec
  Kb Half-Life at pH 8:     224.405  days   
  Kb Half-Life at pH 7:       6.144  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.258 (BCF = 181)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.582E+011  hours   (1.076E+010 days)
    Half-Life from Model Lake : 2.817E+012  hours   (1.174E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       7.2e-007        0.626        1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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