ChemSpider 2D Image | Frullanolide | C15H20O2

Frullanolide

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID141917

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(-)-Frullanolide
(3aS,5aR,9bR)-3a,4,5,5a,6,7,8,9b-Octahydro-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2(3H)-one
(3aS,5aR,9bR)-5a,9-Dimethyl-3-methylen-3a,4,5,5a,6,7,8,9b-octahydronaphtho[1,2-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aS,5aR,9bR)-5a,9-Dimethyl-3-methylene-3a,4,5,5a,6,7,8,9b-octahydronaphtho[1,2-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aS,5aR,9bR)-5a,9-Diméthyl-3-méthylène-3a,4,5,5a,6,7,8,9b-octahydronaphto[1,2-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
27579-97-1 [RN]
Frullanolide
Naphtho[1,2-b]furan-2(3H)-one, 3a,4,5,5a,6,7,8,9b-octahydro-5a,9-dimethyl-3-methylene-, (3aS,5aR,9bR)- [ACD/Index Name]
(3AS,5AR,9BR)-5A,9-DIMETHYL-3-METHYLIDENE-2H,3H,3AH,4H,5H,5AH,6H,7H,8H,9BH-NAPHTHO[1,2-B]FURAN-2-ONE
62860-37-1 [RN]
More...

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

C09454 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 378.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 158.7±16.7 °C
Index of Refraction: 1.535
Molar Refractivity: 66.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 531.66
ACD/KOC (pH 5.5): 3108.92
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 531.66
ACD/KOC (pH 7.4): 3108.92
Polar Surface Area: 26 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 212.8±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  36.61
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.263E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -1.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6272
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5690
   Biowin6 (MITI Non-Linear Model):   0.4215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1537
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 5.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  5.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  4.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4162 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.862495 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.364 Min
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1888
      Log Koc:  3.276 

 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 = 1.921 (BCF = 83.41)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000259 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.001  hours
    Half-Life from Model Lake :      182.4  hours   (7.598 days)

 Removal In Wastewater Treatment:
    Total removal:              20.19  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    10.22  percent
    Total to Air:                9.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0219          0.262        1000       
   Water     12.7            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.727           8.1e+003     0          
     Persistence Time: 877 hr

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