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ChemSpider 2D Image | (8xi,9xi,13alpha,14xi,17xi,20S,24xi)-Ergostane | C28H50

(8ξ,9ξ,13α,14ξ,17ξ,20S,24ξ)-Ergostane

  • Molecular FormulaC28H50
  • Average mass386.697 Da
  • Monoisotopic mass386.391266 Da
  • ChemSpider ID4936577

  • defined stereocentres - 3 of 9 defined stereocentres

More details:

Date of deprecation: 15:10, Jan 10, 2017
Reason for deprecation: Deprecate record: 6 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(8ξ,9ξ,13α,14ξ,17ξ,20S,24ξ)-Ergostan [German] [ACD/IUPAC Name]
(8ξ,9ξ,13α,14ξ,17ξ,20S,24ξ)-Ergostane [ACD/IUPAC Name]
(8ξ,9ξ,13α,14ξ,17ξ,20S,24ξ)-Ergostane [French] [ACD/IUPAC Name]
Ergostane, (8ξ,9ξ,13α,14ξ,17ξ,20S,24ξ)- [ACD/Index Name]
8-[2-[N-Aziridyl]ethyl]amino-2,6-dimethyl-2,6-octadiene
C28 5A,14B,17B,20S-Sterane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 450.9±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.3±0.8 kJ/mol
Flash Point: 216.5±13.1 °C
Index of Refraction: 1.491
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 12.61
ACD/LogD (pH 5.5): 10.80
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.80
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 426.0±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) =  10.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-006  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  6.686e-007
       log Kow used: 10.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6198e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E+001  atm-m3/mole
   Group Method:   3.70E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.78  (KowWin est)
  Log Kaw used:  2.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1956
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9204  (months      )
   Biowin4 (Primary Survey Model) :   2.9829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0943
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7583
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3484
     BioHC Half-Life (days)     : 2230.3611

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00307 Pa (2.3E-005 mm Hg)
  Log Koa (Koawin est  ): 8.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000978 
       Octanol/air (Koa) model:  3.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0341 
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  0.0026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6503 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.781E+007
      Log Koc:  7.680 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.78 (estimated)

 Volatilization from Water:
    Henry LC:  11.1 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.007  hours
    Half-Life from Model Lake :      186.8  hours   (7.783 days)

 Removal In Wastewater Treatment:
    Total removal:              94.06  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0588          6.31         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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