ChemSpider 2D Image | inorolide A | C27H40O5

inorolide A

  • Molecular FormulaC27H40O5
  • Average mass444.603 Da
  • Monoisotopic mass444.287567 Da
  • ChemSpider ID8609029
  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4aS,4bS,6aS,7R,7aS,11R,12aR,12bS,14aS)-7-Hydroxy-1,1,4a,12b-tetramethyl-9-oxo-2,3,4,4a,4b,5,6,6a,7,7a,9,11,12,12a,12b,13,14,14a-octadecahydro-1H-phenanthro[1',2':5,6]cyclohepta[1,2-b]furan-11-yl acet ate [ACD/IUPAC Name]
(4aS,4bS,6aS,7R,7aS,11R,12aR,12bS,14aS)-7-Hydroxy-1,1,4a,12b-tetramethyl-9-oxo-2,3,4,4a,4b,5,6,6a,7,7a,9,11,12,12a,12b,13,14,14a-octadecahydro-1H-phenanthro[1',2':5,6]cyclohepta[1,2-b]furan-11-yl-acet at [German] [ACD/IUPAC Name]
9H-Phenanthro[1',2':5,6]cyclohepta[1,2-b]furan-9-one, 11-(acetyloxy)-1,2,3,4,4a,4b,5,6,6a,7,7a,11,12,12a,12b,13,14,14a-octadecahydro-7-hydroxy-1,1,4a,12b-tetramethyl-, (4aS,4bS,6aS,7R,7aS,11R,12aR,12b S,14aS)- [ACD/Index Name]
Acétate de (4aS,4bS,6aS,7R,7aS,11R,12aR,12bS,14aS)-7-hydroxy-1,1,4a,12b-tétraméthyl-9-oxo-2,3,4,4a,4b,5,6,6a,7,7a,9,11,12,12a,12b,13,14,14a-octadécahydro-1H-phénanthro[1',2':5,6]cyclohepta[1,2-b]furan -11-yle [French] [ACD/IUPAC Name]
inorolide A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.0±6.0 kJ/mol
Flash Point: 187.0±23.6 °C
Index of Refraction: 1.556
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17717.70
ACD/KOC (pH 5.5): 38246.95
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17717.66
ACD/KOC (pH 7.4): 38246.86
Polar Surface Area: 73 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 378.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  2.484
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.803E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -8.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4912
   Biowin2 (Non-Linear Model)     :   0.6905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0207  (months      )
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6940
   Biowin6 (MITI Non-Linear Model):   0.1086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8455
 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):  2.4E-009 Pa (1.8E-011 mm Hg)
  Log Koa (Koawin est  ): 12.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+003 
       Octanol/air (Koa) model:  0.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5450 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.796E+004
      Log Koc:  4.446 

 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 = 2.295 (BCF = 197.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+007  hours   (7.174E+005 days)
    Half-Life from Model Lake : 1.878E+008  hours   (7.826E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0452          1.8          1000       
   Water     13.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  3               1.3e+004     0          
     Persistence Time: 1.73e+003 hr


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