ChemSpider 2D Image | Fuegin | C15H22O4

Fuegin

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID10247274

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4S,5aS,9aS)-1,4-Dihydroxy-6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-3(1H)-on [German] [ACD/IUPAC Name]
(1R,4S,5aS,9aS)-1,4-Dihydroxy-6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-3(1H)-one [ACD/IUPAC Name]
(1R,4S,5aS,9aS)-1,4-Dihydroxy-6,6,9a-triméthyl-4,5,5a,6,7,8,9,9a-octahydronaphto[1,2-c]furan-3(1H)-one [French] [ACD/IUPAC Name]
Fuegin
Naphtho[1,2-c]furan-3(1H)-one, 4,5,5a,6,7,8,9,9a-octahydro-1,4-dihydroxy-6,6,9a-trimethyl-, (1R,4S,5aS,9aS)- [ACD/Index Name]
(1R,4S,5aS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
[6750-10-3] [RN]
6750-10-3 [RN]
MFCD20274803

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

6750103 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 472.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±6.0 kJ/mol
    Flash Point: 177.5±22.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 69.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.13
    ACD/KOC (pH 5.5): 254.65
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.12
    ACD/KOC (pH 7.4): 254.51
    Polar Surface Area: 67 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 50.3±5.0 dyne/cm
    Molar Volume: 213.5±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  102.4
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4968.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.175E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -7.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7445
   Biowin2 (Non-Linear Model)     :   0.8905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8385
   Biowin6 (MITI Non-Linear Model):   0.6693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0046
 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):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 10.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.00698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8488 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.349 (BCF = 22.33)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+006  hours   (1.013E+005 days)
    Half-Life from Model Lake : 2.652E+007  hours   (1.105E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0489          1.93         1000       
   Water     18.3            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement