ChemSpider 2D Image | Sodagnitin A | C30H42O6

Sodagnitin A

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID354944
  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

3(2H)-Furanone, 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,8R,9aR,9bS)-dodecahydro-8-hydroxy-3a,6,6,9a-tetramethyl-7-oxo-1H-benz[e]inden-3-yl]-3,6-dihydro-6-hydroxy-2H-pyran-2-yl]ethenyl]-2,2-dimethyl- [ACD/Index Name]
5-(1-{(2S,6R)-6-Hydroxy-5-[(3R,3aR,5aR,8R,9aR,9bS)-8-hydroxy-3a,6,6,9a-tétraméthyl-7-oxododécahydro-1H-cyclopenta[a]naphtalén-3-yl]-3,6-dihydro-2H-pyran-2-yl}vinyl)-2,2-diméthyl-3(2H)-furanone [French] [ACD/IUPAC Name]
5-(1-{(2S,6R)-6-Hydroxy-5-[(3R,3aR,5aR,8R,9aR,9bS)-8-hydroxy-3a,6,6,9a-tetramethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,6-dihydro-2H-pyran-2-yl}vinyl)-2,2-dimethyl-3(2H)-furanone [ACD/IUPAC Name]
5-(1-{(2S,6R)-6-Hydroxy-5-[(3R,3aR,5aR,8R,9aR,9bS)-8-hydroxy-3a,6,6,9a-tetramethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalin-3-yl]-3,6-dihydro-2H-pyran-2-yl}vinyl)-2,2-dimethyl-3(2H)-furanon [German] [ACD/IUPAC Name]
Sodagnitin A
3 (2H)-Furanone, 5-[1-[(2R,6S)-5-[(3S,3aS,5aS,8S, 9aS,9bR)- dodecahydro-8-hydroxy-3a,6,6, 9a-tetramethyl-7-oxo-1H-benz [e]inden-3-yl]-3, 6-dihydro-6-hydroxy-2H-pyran-2-yl]ethenyl]-2,2-dimethyl-, rel-(-)-(9CI)
3(2H)-Furanone, 5-[1-[(2R,6S)-5-[(3S,3aS,5aS,8S,9aS,9bR)- dodecahydro-8-hydroxy-3a,6,6,9a-tetramethyl-7-oxo-1H-benz [e]inden-3-yl]-3,6-dihydro-6-hydroxy-2H-pyran-2-yl]ethenyl]-2,2-dimethyl-, rel-(-)-

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

NCI60_039334 [DBID]
NSC712400 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 641.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.5±6.0 kJ/mol
Flash Point: 205.4±25.0 °C
Index of Refraction: 1.560
Molar Refractivity: 136.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.71
ACD/KOC (pH 5.5): 2008.21
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.71
ACD/KOC (pH 7.4): 2008.19
Polar Surface Area: 93 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 421.0±3.0 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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-017  (Modified Grain method)
    Subcooled liquid VP: 3.59E-014 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):  0.12
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.391E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -9.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5892
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5063  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7095  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2800
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7885
 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):  4.79E-012 Pa (3.59E-014 mm Hg)
  Log Koa (Koawin est  ): 14.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+005 
       Octanol/air (Koa) model:  28.1 
   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 = 400.0742 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.249 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.324997 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     23.804 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    :  25.17
      Log Koc:  1.401 

 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 = 2.712 (BCF = 515.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.274E+008  hours   (9.474E+006 days)
    Half-Life from Model Lake : 2.481E+009  hours   (1.034E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00243         0.245        1000       
   Water     5.85            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  7.51            3.89e+004    0          
     Persistence Time: 4.78e+003 hr


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