ChemSpider 2D Image | (5alpha,8xi,9xi,10xi,13xi,14xi,17xi,20xi)-2,19-Epoxycholestane | C27H46O

(5α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ,20ξ)-2,19-Epoxycholestane

  • Molecular FormulaC27H46O
  • Average mass386.654 Da
  • Monoisotopic mass386.354858 Da
  • ChemSpider ID10014546

  • defined stereocentres - 1 of 9 defined stereocentres

More details:

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

(5α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ,20ξ)-2,19-Epoxycholestan [German] [ACD/IUPAC Name]
(5α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ,20ξ)-2,19-Epoxycholestane [ACD/IUPAC Name]
(5α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ,20ξ)-2,19-Époxycholestane [French] [ACD/IUPAC Name]
Cholestane, 2,19-epoxy-, (5α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ,20ξ)- [ACD/Index Name]
(12aS)-7a-methyl-8-(6-methylheptan-2-yl)hexadecahydro-3,5a-methanocyclopenta[5,6]naphtho[1,2-c]oxepine
6-(1,5-dimethylhexyl)-5-methyl-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecane
CAFQTADKAGPOOJ-GYKWSAHYSA-N

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

AN-835/13721006 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 435.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 182.4±16.7 °C
    Index of Refraction: 1.521
    Molar Refractivity: 118.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 9.67
    ACD/LogD (pH 5.5): 8.89
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1632556.50
    ACD/LogD (pH 7.4): 8.89
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1632556.50
    Polar Surface Area: 9 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 37.3±5.0 dyne/cm
    Molar Volume: 388.8±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) =  10.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  6.058e-006
       log Kow used: 10.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3403e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-003  atm-m3/mole
   Group Method:   4.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.644E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.29  (KowWin est)
  Log Kaw used:  -1.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1518
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9118  (months      )
   Biowin4 (Primary Survey Model) :   2.9733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0190
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6251
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 11.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.0542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8153 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.194E+006
      Log Koc:  6.504 

 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: 10.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00216 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.54  hours
    Half-Life from Model Lake :      192.6  hours   (8.024 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0458          4.86         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement