ChemSpider 2D Image | (5alpha,8xi,14xi)-4,4,8,10,14-Pentamethylgon-16-en-3-one | C22H34O

(5α,8ξ,14ξ)-4,4,8,10,14-Pentamethylgon-16-en-3-one

  • Molecular FormulaC22H34O
  • Average mass314.505 Da
  • Monoisotopic mass314.260956 Da
  • ChemSpider ID113647
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(5α,8ξ,14ξ)-4,4,8,10,14-Pentamethylgon-16-en-3-on [German] [ACD/IUPAC Name]
(5α,8ξ,14ξ)-4,4,8,10,14-Pentamethylgon-16-en-3-one [ACD/IUPAC Name]
(5α,8ξ,14ξ)-4,4,8,10,14-Pentaméthylgon-16-én-3-one [French] [ACD/IUPAC Name]
Gon-16-en-3-one, 4,4,8,10,14-pentamethyl-, (5α,8ξ,14ξ)- [ACD/Index Name]
(5S,9S,10S,13R)-4,4,8,10,14-PENTAMETHYL-1,2,5,6,7,9,11,12,13,15-DECAHY DROCYCLOPENTA[A]PHENANTHREN-3-ONE
102848-61-3 [RN]
18-Norandrost-16-en-3-one, 4,4,8,14-tetramethyl-, (5α)-
Mansumbinone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 389.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 162.9±22.8 °C
Index of Refraction: 1.514
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11378.45
ACD/KOC (pH 5.5): 27856.94
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11378.45
ACD/KOC (pH 7.4): 27856.94
Polar Surface Area: 17 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 317.1±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-006  (Modified Grain method)
    Subcooled liquid VP: 9.41E-005 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):  0.1332
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -1.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1311
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6332  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3545
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1594
 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):  0.0125 Pa (9.41E-005 mm Hg)
  Log Koa (Koawin est  ): 7.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000239 
       Octanol/air (Koa) model:  8.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00856 
       Mackay model           :  0.0188 
       Octanol/air (Koa) model:  0.000685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6272 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.108E+005
      Log Koc:  5.045 

 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 = 3.700 (BCF = 5008)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000359 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.702  hours
    Half-Life from Model Lake :        200  hours   (8.333 days)

 Removal In Wastewater Treatment:
    Total removal:              90.55  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.19  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00943         0.939        1000       
   Water     1.7             4.32e+003    1000       
   Soil      63.9            8.64e+003    1000       
   Sediment  34.4            3.89e+004    0          
     Persistence Time: 6.47e+003 hr




                    

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