ChemSpider 2D Image | 19,21-Dinorchola-1,3,5(10)-trien-17-ol, 3-(cyclopentyloxy)-, (17alpha)- | C27H40O2

19,21-Dinorchola-1,3,5(10)-trien-17-ol, 3-(cyclopentyloxy)-, (17α)-

  • Molecular FormulaC27H40O2
  • Average mass396.605 Da
  • Monoisotopic mass396.302826 Da
  • ChemSpider ID19969732

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8R,9S,13S,14S,17S)-17-Butyl-3-(cyclopentyloxy)-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,17S)-17-Butyl-3-(cyclopentyloxy)-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,17S)-17-Butyl-3-(cyclopentyloxy)-13-méthyl-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrén-17-ol [French] [ACD/IUPAC Name]
19,21-Dinorchola-1,3,5(10)-trien-17-ol, 3-(cyclopentyloxy)-, (17α)-
Estra-1,3,5(10)-trien-17-ol, 17-butyl-3-(cyclopentyloxy)-, (17β)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 224.6±24.4 °C
Index of Refraction: 1.554
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.41
ACD/LogD (pH 5.5): 7.24
ACD/BCF (pH 5.5): 185605.13
ACD/KOC (pH 5.5): 205509.94
ACD/LogD (pH 7.4): 7.24
ACD/BCF (pH 7.4): 185605.13
ACD/KOC (pH 7.4): 205509.94
Polar Surface Area: 29 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 372.0±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) =  8.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-011  (Modified Grain method)
    Subcooled liquid VP: 1.56E-009 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):  0.001014
       log Kow used: 8.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-008  atm-m3/mole
   Group Method:   1.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.21  (KowWin est)
  Log Kaw used:  -5.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5405
   Biowin2 (Non-Linear Model)     :   0.3050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9890  (months      )
   Biowin4 (Primary Survey Model) :   3.1778  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5045
 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):  2.08E-007 Pa (1.56E-009 mm Hg)
  Log Koa (Koawin est  ): 13.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.4 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.7208 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.426E+005
      Log Koc:  5.926 

 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 = 3.153 (BCF = 1423)
       log Kow used: 8.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.74E+004  hours   (2808 days)
    Half-Life from Model Lake : 7.355E+005  hours   (3.064E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0214          2.45         1000       
   Water     1.38            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

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