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Search term: MF = 'C_{20}H_{28}O_{2}'

ChemSpider 2D Image | norgesterone | C20H28O2

norgesterone

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID59047
  • defined stereocentres - 5 of 5 defined stereocentres


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

(17a)-17-Hydroxy-19-norpregna-5(10),20-dien-3-one
(17α)-17-Hydroxy-19-norpregna-5(10),20-dien-3-on [German] [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norpregna-5(10),20-dien-3-one [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norprégna-5(10),20-dién-3-one [French] [ACD/IUPAC Name]
13563-60-5 [RN]
1715
17a-Vinyl-5(10)-estren-17b-ol-3-one
17b-Hydroxy-17a-vinylestr-5(10)-en-3-one
17-Hydroxy-19-nor-17α-pregna-5(10),20-dien-3-on
Estr-5(10)-en-3-one, 17-ethenyl-17-hydroxy-, (17β)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 72160 [DBID]
NSC72160 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 438.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±6.0 kJ/mol
Flash Point: 187.1±21.3 °C
Index of Refraction: 1.566
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.75
ACD/KOC (pH 5.5): 2814.88
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.75
ACD/KOC (pH 7.4): 2814.88
Polar Surface Area: 37 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 267.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  11.3
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.708E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -6.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2435
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0885  (months      )
   Biowin4 (Primary Survey Model) :   3.0852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3051
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4862
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 10.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7538 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.175003 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.732 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2694
      Log Koc:  3.430 

 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 = 2.495 (BCF = 312.5)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+005  hours   (5470 days)
    Half-Life from Model Lake : 1.432E+006  hours   (5.968E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00545         0.2          1000       
   Water     12.9            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  5.58            1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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