ChemSpider 2D Image | (3aS,6S,7R,8S,8aR)-8-Hydroxy-6,8-dimethyl-3-methylenehexahydro-3'H-spiro[cyclohepta[b]furan-7,2'-furan]-2,5'(3H,4'H)-dione | C15H20O5

(3aS,6S,7R,8S,8aR)-8-Hydroxy-6,8-dimethyl-3-methylenehexahydro-3'H-spiro[cyclohepta[b]furan-7,2'-furan]-2,5'(3H,4'H)-dione

  • Molecular FormulaC15H20O5
  • Average mass280.316 Da
  • Monoisotopic mass280.131073 Da
  • ChemSpider ID4478755
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3aS,6S,7R,8S,8aR)-8-Hydroxy-6,8-dimethyl-3-methylenehexahydro-3'H-spiro[cyclohepta[b]furan-7,2'-furan]-2,5'(3H,4'H)-dione [ACD/IUPAC Name]
(3aS,6S,7R,8S,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenehexahydro-3'H-spiro[cyclohepta[b]furan-7,2'-furan]-2,5'(3H,4'H)-dione
Spiro[7H-cyclohepta[b]furan-7,2'(5'H)-furan]-2,5'(3H)-dione, octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, (3aS,6S,7R,8S,8aR)- [ACD/Index Name]
3533-47-9 [RN]
CHEMBL270060
Psilostachyin
psilostachyin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 398.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.0±6.0 kJ/mol
Flash Point: 144.8±13.1 °C
Index of Refraction: 1.546
Molar Refractivity: 70.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.76
ACD/KOC (pH 5.5): 89.79
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.76
ACD/KOC (pH 7.4): 89.79
Polar Surface Area: 73 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 221.3±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  1881
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  794.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.922E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5946
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8303
   Biowin6 (MITI Non-Linear Model):   0.6850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1566
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 11.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  0.0276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.688 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8711 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.481 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  26.78
      Log Koc:  1.428 

 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 = 0.597 (BCF = 3.954)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.426E+007  hours   (3.927E+006 days)
    Half-Life from Model Lake : 1.028E+009  hours   (4.284E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00804         5.41         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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