ChemSpider 2D Image | (8R,9S,13S,14S)-3-(Cyclopentyloxy)-17-(1,3-hexadiyn-1-yl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol | C29H36O2

(8R,9S,13S,14S)-3-(Cyclopentyloxy)-17-(1,3-hexadiyn-1-yl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

  • Molecular FormulaC29H36O2
  • Average mass416.595 Da
  • Monoisotopic mass416.271515 Da
  • ChemSpider ID165948
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(8R,9S,13S,14S)-3-(Cyclopentyloxy)-17-(1,3-hexadiin-1-yl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol [German] [ACD/IUPAC Name]
(8R,9S,13S,14S)-3-(Cyclopentyloxy)-17-(1,3-hexadiyn-1-yl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol [ACD/IUPAC Name]
(8R,9S,13S,14S)-3-(Cyclopentyloxy)-17-(1,3-hexadiyn-1-yl)-13-méthyl-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrén-17-ol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-ol, 3-(cyclopentyloxy)-17-(1,3-hexadiyn-1-yl)- [ACD/Index Name]
(8R,9S,13S,14S)-3-Cyclopentyloxy-17-hexa-1,3-diynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
17α-Hexa-1',3'-diynylestra-1,3,5(10)-trien-17β-ol 3-cyclopentyl ether
19,21,27-Trinorcholesta-1,3,5(10)-triene-20(22),23-diyn-17-ol, 3-(cyclopentyloxy)-, (17α)-
3-(cyclopentyloxy)-17-(hexa-1,3-diyn-1-yl)estra-1,3,5(10)-trien-17-ol
42380-76-7 [RN]
Bdh 10,131

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

Bdh 10131 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 586.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 264.0±24.4 °C
Index of Refraction: 1.602
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.30
ACD/BCF (pH 5.5): 206225.80
ACD/KOC (pH 5.5): 221606.50
ACD/LogD (pH 7.4): 7.30
ACD/BCF (pH 7.4): 206222.63
ACD/KOC (pH 7.4): 221603.09
Polar Surface Area: 29 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 362.2±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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-013  (Modified Grain method)
    Subcooled liquid VP: 9.43E-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):  0.0006454
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002466 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 :   4.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.160E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -6.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4226
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0275
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2387
 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):  1.26E-008 Pa (9.43E-011 mm Hg)
  Log Koa (Koawin est  ): 15.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  239 
       Octanol/air (Koa) model:  269 
   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 = 168.9274 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 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    :  2.866E+006
      Log Koc:  6.457 

 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 = 3.037 (BCF = 1090)
       log Kow used: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.741E+005  hours   (1.142E+004 days)
    Half-Life from Model Lake :  2.99E+006  hours   (1.246E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00619         1.52         1000       
   Water     0.743           4.32e+003    1000       
   Soil      40.3            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

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