ChemSpider 2D Image | 2-({2-[(8'S,10'R,13'S,14'S)-13'-Methyl-1',2',4',7',8',12',13',14',15',16'-decahydro-10'H-dispiro[1,3-dioxolane-2,17'-cyclopenta[a]phenanthrene-3',2''-[1,3]dioxolan]-10'-yl]ethyl}sulfanyl)ethanol | C26H38O5S

2-({2-[(8'S,10'R,13'S,14'S)-13'-Methyl-1',2',4',7',8',12',13',14',15',16'-decahydro-10'H-dispiro[1,3-dioxolane-2,17'-cyclopenta[a]phenanthrene-3',2''-[1,3]dioxolan]-10'-yl]ethyl}sulfanyl)ethanol

  • Molecular FormulaC26H38O5S
  • Average mass462.642 Da
  • Monoisotopic mass462.243988 Da
  • ChemSpider ID9013070
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-({2-[(8'S,10'R,13'S,14'S)-13'-Methyl-1',2',4',7',8',12',13',14',15',16'-decahydro-10'H-dispiro[1,3-dioxolane-2,17'-cyclopenta[a]phenanthrene-3',2''-[1,3]dioxolan]-10'-yl]ethyl}sulfanyl)ethanol [ACD/IUPAC Name]
Ethanol, 2-[[2-[(8'S,10'R,13'S,14'S)-1',2',4',7',8',12',13',14',15',16'-decahydro-13'-methyldispiro[1,3-dioxolane-2,17'-[3H]cyclopenta[a]phenanthrene-3'(10'H),2''-[1,3]dioxolan]-10'-yl]ethyl]thio]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 333.4±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 413.90
ACD/KOC (pH 5.5): 2598.84
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 413.90
ACD/KOC (pH 7.4): 2598.84
Polar Surface Area: 82 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 366.4±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-014  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.01751
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -12.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4391
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4536  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6570  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2256
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7610
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 18.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  4.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.8265 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  210.8
      Log Koc:  2.324 

 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 = 3.673 (BCF = 4709)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+011  hours   (8.477E+009 days)
    Half-Life from Model Lake : 2.219E+012  hours   (9.248E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00055         0.685        1000       
   Water     1.73            4.32e+003    1000       
   Soil      65              8.64e+003    1000       
   Sediment  33.3            3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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