ChemSpider 2D Image | 3-epi-sodwanone K | C30H50O5

3-epi-sodwanone K

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID17214350

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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(5aR,6S,7S,9aS)-6-Hydroxy-6-{2-[(3R,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylendecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-on [German] [ACD/IUPAC Name]
(5aR,6S,7S,9aS)-6-Hydroxy-6-{2-[(3R,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylenedecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-one [ACD/IUPAC Name]
(5aR,6S,7S,9aS)-6-Hydroxy-6-{2-[(3R,5aS,6R,9aS)-3-hydroxy-2,2,5a-triméthyl-7-méthylènedécahydro-1-benzoxépin-6-yl]éthyl}-2,2,5a,7-tétraméthyloctahydro-1-benzoxépin-3(2H)-one [French] [ACD/IUPAC Name]
1-Benzoxepin-3(2H)-one, 6-[2-[(3R,5aS,6R,9aS)-decahydro-3-hydroxy-2,2,5a-trimethyl-7-methylene-1-benzoxepin-6-yl]ethyl]octahydro-6-hydroxy-2,2,5a,7-tetramethyl-, (5aR,6S,7S,9aS)- [ACD/Index Name]
3-epi-sodwanone K
(5aR,6S,7S,9aS)-6-hydroxy-6-{2-[(3R,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylidenedecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-one
917964-32-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494455/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 592.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.5±6.0 kJ/mol
Flash Point: 183.0±23.6 °C
Index of Refraction: 1.533
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4889.92
ACD/KOC (pH 5.5): 15219.29
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4889.92
ACD/KOC (pH 7.4): 15219.29
Polar Surface Area: 76 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 447.8±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-015  (Modified Grain method)
    Subcooled liquid VP: 1.35E-012 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):  0.003093
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -10.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9349
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1743  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4603  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2062
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0236
 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):  1.8E-010 Pa (1.35E-012 mm Hg)
  Log Koa (Koawin est  ): 17.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+004 
       Octanol/air (Koa) model:  4.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5701 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  224.6
      Log Koc:  2.351 

 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 = 4.191 (BCF = 1.551e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.04E+009  hours   (1.684E+008 days)
    Half-Life from Model Lake : 4.408E+010  hours   (1.837E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.00691         1.59         1000       
   Water     1.14            4.32e+003    1000       
   Soil      44.5            8.64e+003    1000       
   Sediment  54.3            3.89e+004    0          
     Persistence Time: 9.97e+003 hr

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