ChemSpider 2D Image | inorolide C | C27H40O5

inorolide C

  • Molecular FormulaC27H40O5
  • Average mass444.603 Da
  • Monoisotopic mass444.287567 Da
  • ChemSpider ID8518897

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-Tetramethyl-3-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-1H-naphtho[2,1-f]isochromen-1-yl acetate [ACD/IUPAC Name]
(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-Tetramethyl-3-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-1H-naphtho[2,1-f]isochromen-1-yl-acetat [German] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-1-(acetyloxy)hexadecahydro-4b,7,7,10a-tetramethyl-1H-phenanthro[2,1-c]pyran-3-yl]- [ACD/Index Name]
Acétate de (1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-4b,7,7,10a-tétraméthyl-3-(5-oxo-2,5-dihydro-3-furanyl)hexadécahydro-1H-naphto[2,1-f]isochromén-1-yle [French] [ACD/IUPAC Name]
inorolide C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 551.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 234.4±30.2 °C
Index of Refraction: 1.543
Molar Refractivity: 121.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19948.27
ACD/KOC (pH 5.5): 41635.01
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19948.27
ACD/KOC (pH 7.4): 41635.01
Polar Surface Area: 62 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 386.8±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.1149
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.804E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -7.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0149
   Biowin2 (Non-Linear Model)     :   0.0231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8520  (months      )
   Biowin4 (Primary Survey Model) :   3.1941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5416
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3950
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 11.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6725 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.496E+004
      Log Koc:  4.740 

 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 = 3.039 (BCF = 1094)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.663E+005  hours   (2.36E+004 days)
    Half-Life from Model Lake : 6.178E+006  hours   (2.574E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0313          1.56         1000       
   Water     9.52            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  21.3            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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