ChemSpider 2D Image | Methyl (8a'S)-5-(3-furyl)-2',4a'-dimethyl-2-oxo-3',4,4',4a',5,7',8',8a'-octahydro-2'H-spiro[furan-3,1'-naphthalene]-5'-carboxylate | C21H26O5

Methyl (8a'S)-5-(3-furyl)-2',4a'-dimethyl-2-oxo-3',4,4',4a',5,7',8',8a'-octahydro-2'H-spiro[furan-3,1'-naphthalene]-5'-carboxylate

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID314779
  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

(8a'S)-5-(3-Furyl)-2',4a'-diméthyl-2-oxo-3',4,4',4a',5,7',8',8a'-octahydro-2'H-spiro[furan-3,1'-naphthalene]-5'-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (8a'S)-5-(3-furyl)-2',4a'-dimethyl-2-oxo-3',4,4',4a',5,7',8',8a'-octahydro-2'H-spiro[furan-3,1'-naphthalene]-5'-carboxylate [ACD/IUPAC Name]
Methyl-(8a'S)-5-(3-furyl)-2',4a'-dimethyl-2-oxo-3',4,4',4a',5,7',8',8a'-octahydro-2'H-spiro[furan-3,1'-naphthalene]-5'-carboxylat [German] [ACD/IUPAC Name]
Spiro[furan-3(2H),1'(2'H)-naphthalene]-5'-carboxylic acid, 5-(3-furanyl)-3',4,4',4'a,5,7',8',8'a-octahydro-2',4'a-dimethyl-2-oxo-, methyl ester, (8a'S)- [ACD/Index Name]
79405-82-6 [RN]
Spiro[furan-3 (2H), 1'(2'H)-naphthalene]-5'-carboxylic acid, 5-(3-furanyl)-3',4,4', 4'a,5,7',8',8'a-octahydro-2',4'a- dimethyl-2-oxo-, methyl ester, [1'α(S*),2'α, 4'aα,8'aβ]-(-)-
Spiro[furan-3(2H),1'(2'H)-naphthalene]-5'-carboxylic acid, 5-(3-furanyl)-3',4,4',4'a,5,7',8',8'a-octahydro-2',4'a- dimethyl-2-oxo-, methyl ester, [1'α(S*),2'α, 4'aα,8'aβ]-(-)-

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

NSC606843 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.4±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 752.69
ACD/KOC (pH 5.5): 3987.34
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 752.69
ACD/KOC (pH 7.4): 3987.34
Polar Surface Area: 66 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 295.9±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  1.181
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.632E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5574
   Biowin2 (Non-Linear Model)     :   0.9329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6143
   Biowin6 (MITI Non-Linear Model):   0.3779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5753
 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):  6.01E-005 Pa (4.51E-007 mm Hg)
  Log Koa (Koawin est  ): 10.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0499 
       Octanol/air (Koa) model:  0.00251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.3329 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.122E+004
      Log Koc:  4.615 

 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 = 2.608 (BCF = 405.4)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+004  hours   (966.3 days)
    Half-Life from Model Lake : 2.532E+005  hours   (1.055E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0605          1.68         1000       
   Water     15.5            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  7.33            8.1e+003     0          
     Persistence Time: 1.2e+003 hr


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