ChemSpider 2D Image | Norboletone | C21H32O2

Norboletone

  • Molecular FormulaC21H32O2
  • Average mass316.478 Da
  • Monoisotopic mass316.240234 Da
  • ChemSpider ID59638
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(8R,9S,10R,13S,14S,17S)-13,17-Diethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17S)-13,17-Diethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17S)-13,17-Diéthyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
1235-15-0 [RN]
18,19-Dinor-17α-pregn-4-en-3-one, 13-ethyl-17-hydroxy-
18,19-Dinorpregn-4-en-3-one, 13-ethyl-17-hydroxy-, (17α)-
3-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-3-one
dl-13b,17a-Diethyl-17b-hydroxygon-4-en-3-one
Gon-4-en-3-one, 13β,17α-diethyl-17-hydroxy-
Norboletone [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC89791 [DBID]
Wy 3475 [DBID]
WY-3475 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.0±6.0 kJ/mol
Flash Point: 195.6±21.3 °C
Index of Refraction: 1.551
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 460.77
ACD/KOC (pH 5.5): 2806.23
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 460.77
ACD/KOC (pH 7.4): 2806.23
Polar Surface Area: 37 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 289.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-007 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):  7.441
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6446 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.698E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2358
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0531  (months      )
   Biowin4 (Primary Survey Model) :   3.0620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3370
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2073
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 10.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2765 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 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): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5353
      Log Koc:  3.729 

 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 = 2.574 (BCF = 374.6)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.675E+005  hours   (6977 days)
    Half-Life from Model Lake : 1.827E+006  hours   (7.612E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0318          1.43         1000       
   Water     11.9            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  6.55            1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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