ChemSpider 2D Image | (2alpha,3alpha,17beta)-17-[(1-Methoxycyclopentyl)oxy]-2,3-epithioandrostane | C25H40O2S

(2α,3α,17β)-17-[(1-Methoxycyclopentyl)oxy]-2,3-epithioandrostane

  • Molecular FormulaC25H40O2S
  • Average mass404.649 Da
  • Monoisotopic mass404.274902 Da
  • ChemSpider ID8050711

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2α,3α,17β)-17-[(1-Methoxycyclopentyl)oxy]-2,3-epithioandrostane [ACD/IUPAC Name]
(2α,3α,17β)-17-[(1-Méthoxycyclopentyl)oxy]-2,3-épithioandrostane [French] [ACD/IUPAC Name]
Androstane, 2,3-epithio-17-[(1-methoxycyclopentyl)oxy]-, (2α,3α,17β)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 485.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 247.2±25.9 °C
Index of Refraction: 1.568
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12196.70
ACD/KOC (pH 5.5): 29276.61
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12196.70
ACD/KOC (pH 7.4): 29276.61
Polar Surface Area: 44 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 357.3±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) =  7.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  0.001561
       log Kow used: 7.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.789E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.33  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6916
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6512  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0391
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0838
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6213 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.816E+005
      Log Koc:  5.259 

 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 = 4.351 (BCF = 2.246e+004)
       log Kow used: 7.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      776.9  hours   (32.37 days)
    Half-Life from Model Lake :       8644  hours   (360.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0205          5.63         1000       
   Water     0.774           4.32e+003    1000       
   Soil      41.4            8.64e+003    1000       
   Sediment  57.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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