ChemSpider 2D Image | ircinianin | C25H32O4

ircinianin

  • Molecular FormulaC25H32O4
  • Average mass396.519 Da
  • Monoisotopic mass396.230072 Da
  • ChemSpider ID10197238

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3'S,3a'R,5'R,7a'R)-5'-[(1E)-5-(3-Furyl)-2-methyl-1-penten-1-yl]-3-hydroxy-3',4,7'-trimethyl-1',2',3',3a',5',7a'-hexahydro-5H-spiro[furan-2,4'-inden]-5-on [German] [ACD/IUPAC Name]
(2S,3'S,3a'R,5'R,7a'R)-5'-[(1E)-5-(3-Furyl)-2-methyl-1-penten-1-yl]-3-hydroxy-3',4,7'-trimethyl-1',2',3',3a',5',7a'-hexahydro-5H-spiro[furan-2,4'-inden]-5-one [ACD/IUPAC Name]
(2S,3'S,3a'R,5'R,7a'R)-5'-[(1E)-5-(3-Furyl)-2-méthyl-1-pentén-1-yl]-3-hydroxy-3',4,7'-triméthyl-1',2',3',3a',5',7a'-hexahydro-5H-spiro[furan-2,4'-inden]-5-one [French] [ACD/IUPAC Name]
(2S,3'S,3a'R,5'R,7a'R)-5'-[(1E)-5-(3-Furyl)-2-methylpent-1-en-1-yl]-3-hydroxy-3',4,7'-trimethyl-1',2',3',3a',5',7a'-hexahydro-5H-spiro[furan-2,4'-inden]-5-one
ircinianin
Spiro[furan-2(5H),4'-[4H]inden]-5-one, 5'-[(1E)-5-(3-furanyl)-2-methyl-1-penten-1-yl]-1',2',3',3'a,5',7'a-hexahydro-3-hydroxy-3',4,7'-trimethyl-, (2S,3'S,3a'R,5'R,7a'R)- [ACD/Index Name]
63555-48-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 552.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 287.9±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 3249.65
ACD/KOC (pH 5.5): 5751.52
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 56.06
ACD/KOC (pH 7.4): 99.22
Polar Surface Area: 60 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 341.4±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-011 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):  0.005152
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00063916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7624
   Biowin2 (Non-Linear Model)     :   0.8068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0972
 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):  3.28E-009 Pa (2.46E-011 mm Hg)
  Log Koa (Koawin est  ): 12.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  915 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.6245 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.506 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.428E+005
      Log Koc:  5.155 

 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 = 4.526 (BCF = 3.354e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.389E+004  hours   (1412 days)
    Half-Life from Model Lake : 3.699E+005  hours   (1.541E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.00361         0.225        1000       
   Water     2.3             900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 2.96e+003 hr

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