ChemSpider 2D Image | (1R,3aS,3bR,5aS,10aS,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-8-(methylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol | C24H32O4S

(1R,3aS,3bR,5aS,10aS,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-8-(methylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol

  • Molecular FormulaC24H32O4S
  • Average mass416.573 Da
  • Monoisotopic mass416.202118 Da
  • ChemSpider ID8177566

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3aS,3bR,5aS,10aS,10bS,12aS)-1-Ethinyl-10a,12a-dimethyl-8-(methylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol [German] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,10aS,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-8-(methylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,10aS,10bS,12aS)-1-Éthynyl-10a,12a-diméthyl-8-(méthylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tétradécahydro-1H-cyclopenta[7,8]phénanthro[2,3-b]furan-1-ol [French] [ACD/IUPAC Name]
1H-Cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol, 1-ethynyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-10a,12a-dimethyl-8-(methylsulfonyl)-, (1R,3aS,3bR,5aS,10aS,10bS,12aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.4±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1050.27
ACD/KOC (pH 5.5): 5061.11
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1050.26
ACD/KOC (pH 7.4): 5061.10
Polar Surface Area: 76 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 328.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-012  (Modified Grain method)
    Subcooled liquid VP: 4.69E-010 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):  6.132
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.027E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -9.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0516
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5651  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7164  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1857
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3048
 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):  6.25E-008 Pa (4.69E-010 mm Hg)
  Log Koa (Koawin est  ): 12.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3242 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.852 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  1.64E+005
      Log Koc:  5.215 

 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 = 1.634 (BCF = 43.09)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.248E+007  hours   (2.186E+006 days)
    Half-Life from Model Lake : 5.725E+008  hours   (2.385E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0402          7.7          1000       
   Water     8.01            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.243           3.89e+004    0          
     Persistence Time: 4.84e+003 hr

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