ChemSpider 2D Image | (10R,13R)-17-(5-Hydroxy-5-phenyl-2-hexanyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol | C31H46O2


  • Molecular FormulaC31H46O2
  • Average mass450.696 Da
  • Monoisotopic mass450.349792 Da
  • ChemSpider ID17460527
  • defined stereocentres - 2 of 9 defined stereocentres

More details:

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

(10R,13R)-17-(5-Hydroxy-5-phenyl-2-hexanyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol [ACD/IUPAC Name]
(10R,13R)-17-(5-Hydroxy-5-phenyl-2-hexanyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol [German] [ACD/IUPAC Name]
(10R,13R)-17-(5-Hydroxy-5-phényl-2-hexanyl)-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-3-ol [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.0±25.0 °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: 237.7±17.8 °C
Index of Refraction: 1.575
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.35
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 248091.47
ACD/KOC (pH 5.5): 252951.95
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 248091.47
ACD/KOC (pH 7.4): 252951.95
Polar Surface Area: 40 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 414.8±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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.0001053
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.556E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  -4.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2680
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7488  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8715  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5613
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 13.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  5.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0802 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  8.05E+005
      Log Koc:  5.906 

 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 = 2.936 (BCF = 862.1)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4441  hours   (185.1 days)
    Half-Life from Model Lake : 4.863E+004  hours   (2026 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       0.00526         1.27         1000       
   Water     0.744           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr


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