ChemSpider 2D Image | yardenone | C30H48O5

yardenone

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID10229131
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(5'S,5aR,6S,7S,9aS)-2,2,5a,7-Tetramethyl-5'-[(5aS,6S,8aS)-2,2,5a,6-tetramethyl-3-oxooctahydro-2H-cyclopenta[b]oxepin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-on [German] [ACD/IUPAC Name]
(5'S,5aR,6S,7S,9aS)-2,2,5a,7-Tetramethyl-5'-[(5aS,6S,8aS)-2,2,5a,6-tetramethyl-3-oxooctahydro-2H-cyclopenta[b]oxepin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-one [ACD/IUPAC Name]
(5'S,5aR,6S,7S,9aS)-2,2,5a,7-Tétraméthyl-5'-[(5aS,6S,8aS)-2,2,5a,6-tétraméthyl-3-oxooctahydro-2H-cyclopenta[b]oxépin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-one [French] [ACD/IUPAC Name]
Spiro[1-benzoxepin-6(2H),2'(3'H)-furan]-3(4H)-one, octahydro-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-octahydro-2,2,5a,6-tetramethyl-3-oxo-2H-cyclopent[b]oxepin-6-yl]-, (5'S,5aR,6S,7S,9aS)- [ACD/Index Name]
yardenone
205750-25-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 240.2±30.2 °C
Index of Refraction: 1.528
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2222.18
ACD/KOC (pH 5.5): 8654.06
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2222.18
ACD/KOC (pH 7.4): 8654.06
Polar Surface Area: 62 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 441.9±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.003254
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.668E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -9.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6171
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7755  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1483  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1541
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.4037
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 16.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  4.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7593 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  799.3
      Log Koc:  2.903 

 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 = 4.182 (BCF = 1.521e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.526E+008  hours   (1.886E+007 days)
    Half-Life from Model Lake : 4.937E+009  hours   (2.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.000196        3.63         1000       
   Water     0.899           4.32e+003    1000       
   Soil      56.6            8.64e+003    1000       
   Sediment  42.5            3.89e+004    0          
     Persistence Time: 1.38e+004 hr




                    

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