ChemSpider 2D Image | Norethisterone acetate | C22H28O3

Norethisterone acetate

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID5627
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17α)-3-Oxo-19-norpregn-4-en-20-in-17-yl-acetat [German] [ACD/IUPAC Name]
(17α)-3-Oxo-19-norpregn-4-en-20-yn-17-yl acetate [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17R)-17-Ethinyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylacetat [German]
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
17-Acetoxy-19-nor-17α-pregn-4-en-20-yn-3-one
17-Hydroxy-19-nor-17α-pregn-4-en-20-yn-3-one acetate
17α-Ethinyl-19-nortestosterone acetate
17α-Ethinyl-19-nortestosterone-17β-acetate
17α-Ethinyl-19-nortestosterone-17β-acetate
17-α-Ethinyl-19-nortestosterone-17-β-acetate
More...

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

BRN 2064104 [DBID]
C08152 [DBID]
CCRIS 485 [DBID]
D00953 [DBID]
NSC 22844 [DBID]
NSC22844 [DBID]
SH 420 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 454.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 197.1±28.8 °C
Index of Refraction: 1.556
Molar Refractivity: 95.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 395.07
ACD/KOC (pH 5.5): 2513.66
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 395.07
ACD/KOC (pH 7.4): 2513.66
Polar Surface Area: 43 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 296.1±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    MP  (exp database):  161.5 deg C
    Subcooled liquid VP: 3.51E-006 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):  2.745
       log Kow used: 3.99 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.34 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5183 mg/L
    Wat Sol (Exper. database match) =  5.34
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.268E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -5.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3986
   Biowin2 (Non-Linear Model)     :   0.1617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1403  (months      )
   Biowin4 (Primary Survey Model) :   3.2564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5106
   Biowin6 (MITI Non-Linear Model):   0.1438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0874
 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):  0.000468 Pa (3.51E-006 mm Hg)
  Log Koa (Koawin est  ): 9.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4238 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.718 Hrs
   Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.478E+004
      Log Koc:  4.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.375 (BCF = 237.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.866E+004  hours   (1194 days)
    Half-Life from Model Lake : 3.128E+005  hours   (1.303E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0335          1.43         1000       
   Water     12.6            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  3.7             1.3e+004     0          
     Persistence Time: 1.8e+003 hr




                    

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