ChemSpider 2D Image | (13S,14S,17R)-17-(3-Hydroxypropyl)-13-methyl-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthrene-3,17-diol | C21H26O3

(13S,14S,17R)-17-(3-Hydroxypropyl)-13-methyl-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthrene-3,17-diol

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID111299

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(13S,14S,17R)-17-(3-Hydroxypropyl)-13-methyl-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-3,17-diol [German] [ACD/IUPAC Name]
(13S,14S,17R)-17-(3-Hydroxypropyl)-13-methyl-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthrene-3,17-diol [ACD/IUPAC Name]
(13S,14S,17R)-17-(3-Hydroxypropyl)-13-méthyl-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phénanthrène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10),6,8-pentaene-3,17-diol, 17-(3-hydroxypropyl)-, (17β)- [ACD/Index Name]
17-(3'-Hydroxypropyl)-1,3,5,6,8(9)-estrapentaene-3,17-diol
93239-10-2 [RN]
Ohpeped

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 249.8±24.7 °C
Index of Refraction: 1.647
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.00
ACD/KOC (pH 5.5): 1727.78
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.03
ACD/KOC (pH 7.4): 1720.62
Polar Surface Area: 61 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 264.8±3.0 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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  4.913
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-013  atm-m3/mole
   Group Method:   3.08E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -11.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6082
   Biowin2 (Non-Linear Model)     :   0.1310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   3.1020  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2851
   Biowin6 (MITI Non-Linear Model):   0.1357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6608
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 15.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  817 
   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 = 218.5253 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4904
      Log Koc:  3.691 

 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 = 2.096 (BCF = 124.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.765E+009  hours   (1.985E+008 days)
    Half-Life from Model Lake : 5.198E+010  hours   (2.166E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00603         1.17         1000       
   Water     8.55            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  8.06            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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