ChemSpider 2D Image | eremophilenolide | C15H22O2

eremophilenolide

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID390713

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,5S,8aR,9aS)-3,4a,5-Trimethyl-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-on [German] [ACD/IUPAC Name]
(4aR,5S,8aR,9aS)-3,4a,5-Trimethyl-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one [ACD/IUPAC Name]
(4aR,5S,8aR,9aS)-3,4a,5-Triméthyl-4a,5,6,7,8,8a,9,9a-octahydronaphto[2,3-b]furan-2(4H)-one [French] [ACD/IUPAC Name]
(4aR,5S,8aR,9aS)-4a,5,6,7,8,8a,9,9a-Octahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-2(4H)-one
4871-90-3 [RN]
eremophilenolide
Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-3,4a,5-trimethyl-, (4aR,5S,8aR,9aS)- [ACD/Index Name]
(4aR,5S,8aR,9aS)-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one

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

C09409 [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: 367.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 153.8±16.7 °C
Index of Refraction: 1.523
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 528.09
ACD/KOC (pH 5.5): 3093.97
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 528.09
ACD/KOC (pH 7.4): 3093.97
Polar Surface Area: 26 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 37.0±5.0 dyne/cm
Molar Volume: 218.2±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 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):  35.23
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -1.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6262
   Biowin2 (Non-Linear Model)     :   0.8847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5635
   Biowin6 (MITI Non-Linear Model):   0.3678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0467
 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):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 5.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  5.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  4.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7602 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3796
      Log Koc:  3.579 

 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 = 1.926 (BCF = 84.41)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000294 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.611  hours
    Half-Life from Model Lake :      178.7  hours   (7.444 days)

 Removal In Wastewater Treatment:
    Total removal:              21.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    10.34  percent
    Total to Air:               10.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0436          0.51         1000       
   Water     12.5            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.734           8.1e+003     0          
     Persistence Time: 867 hr

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