ChemSpider 2D Image | Palbinone | C22H30O4

Palbinone

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID8017450

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β,5α)-3,17-Dihydroxy-4,4,8,10,14-pentamethylgona-11,13(17)-dien-15,16-dion [German] [ACD/IUPAC Name]
(3β,5α)-3,17-Dihydroxy-4,4,8,10,14-pentamethylgona-11,13(17)-diene-15,16-dione [ACD/IUPAC Name]
(3β,5α)-3,17-Dihydroxy-4,4,8,10,14-pentaméthylgona-11,13(17)-diène-15,16-dione [French] [ACD/IUPAC Name]
139954-00-0 [RN]
18-Norandrosta-11,13(17)-diene-15,16-dione, 3,17-dihydroxy-4,4,8,14-tetramethyl-, (3β,5α)-
Gona-11,13(17)-diene-15,16-dione, 3,17-dihydroxy-4,4,8,10,14-pentamethyl-, (3β,5α)- [ACD/Index Name]
Palbinone
(3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione
MFCD26406094

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 508.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±6.0 kJ/mol
    Flash Point: 275.4±26.6 °C
    Index of Refraction: 1.586
    Molar Refractivity: 98.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 110.91
    ACD/KOC (pH 5.5): 995.74
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 20.28
    ACD/KOC (pH 7.4): 182.12
    Polar Surface Area: 75 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 51.3±5.0 dyne/cm
    Molar Volume: 293.2±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-013  (Modified Grain method)
    Subcooled liquid VP: 9E-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):  72.56
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.351E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1586
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8784  (months      )
   Biowin4 (Primary Survey Model) :   2.9757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3691
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1419
 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):  1.2E-008 Pa (9E-011 mm Hg)
  Log Koa (Koawin est  ): 8.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  250 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9494 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  33.34
      Log Koc:  1.523 

 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 = 1.455 (BCF = 28.51)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.062E+004  hours   (2109 days)
    Half-Life from Model Lake : 5.524E+005  hours   (2.302E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.046           1.56         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.271           1.3e+004     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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