ChemSpider 2D Image | aplysulphurin | C22H28O5

aplysulphurin

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID10256148

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,6R,8aS)-6-Methyl-7-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-2,6,7,8a-tetrahydrofuro[4,3,2-ij]isochromen-2-yl acetate [ACD/IUPAC Name]
(2S,6R,8aS)-6-Methyl-7-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-2,6,7,8a-tetrahydrofuro[4,3,2-ij]isochromen-2-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,6R,8aS)-6-méthyl-7-oxo-5-[(1S)-1,3,3-triméthylcyclohexyl]-2,6,7,8a-tétrahydrofuro[4,3,2-ij]isochromén-2-yle [French] [ACD/IUPAC Name]
aplysulphurin
Furo[4,3,2-ij][2]benzopyran-7(2H)-one, 2-(acetyloxy)-6,8a-dihydro-6-methyl-5-[(1S)-1,3,3-trimethylcyclohexyl]-, (2S,6R,8aS)- [ACD/Index Name]
91236-90-7 [RN]
Aplysulphurin-1

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 487.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 211.4±28.8 °C
Index of Refraction: 1.562
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1494.62
ACD/KOC (pH 5.5): 6515.18
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1494.62
ACD/KOC (pH 7.4): 6515.18
Polar Surface Area: 62 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 308.8±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  0.265
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -7.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2580
   Biowin2 (Non-Linear Model)     :   0.3965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1487  (months      )
   Biowin4 (Primary Survey Model) :   3.3831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4964
   Biowin6 (MITI Non-Linear Model):   0.3605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8299
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0447 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2800
      Log Koc:  3.447 

 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 = 3.116 (BCF = 1306)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.424E+006  hours   (1.427E+005 days)
    Half-Life from Model Lake : 3.735E+007  hours   (1.556E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0106          5.46         1000       
   Water     6.58            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  18.4            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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