ChemSpider 2D Image | Norethisterone enanthate | C27H38O3

Norethisterone enanthate

  • Molecular FormulaC27H38O3
  • Average mass410.589 Da
  • Monoisotopic mass410.282104 Da
  • ChemSpider ID199613
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17α)-17-((1-Oxoheptyl)oxy)-19-norpregn-4-en-20-yn-3-one
(17α)-3-Oxo-19-norpregn-4-en-20-in-17-yl-heptanoat [German] [ACD/IUPAC Name]
(17α)-3-Oxo-19-norpregn-4-en-20-yn-17-yl heptanoate [ACD/IUPAC Name]
17α-Ethynyl-17β-heptanoyloxy-4-estren-3-one
17α-Ethynyl-17β-heptanoyloxy-4-estren-3-one
17-α-Ethynyl-17-β-heptanoyloxy-4-estren-3-one
17α-Ethynyl-19-nortestosterone 17-heptanoate
17α-Ethynyl-19-nortestosterone 17-heptanoate
17α-Ethynyl-19-nortestosterone enanthate
17α-Ethynyl-19-nortestosterone enanthate
More...

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

SH 393 [DBID]
C14486 [DBID]
NSC 22846 [DBID]
NSC22846 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 515.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 219.0±30.2 °C
Index of Refraction: 1.540
Molar Refractivity: 118.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51449.20
ACD/KOC (pH 5.5): 82032.64
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51449.20
ACD/KOC (pH 7.4): 82032.64
Polar Surface Area: 43 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 376.9±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.008171
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -5.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4736
   Biowin2 (Non-Linear Model)     :   0.3104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5490
   Biowin6 (MITI Non-Linear Model):   0.1596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2752
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2930 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 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): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.54E+005
      Log Koc:  5.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.266 (BCF = 1.846e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7607  hours   (317 days)
    Half-Life from Model Lake : 8.316E+004  hours   (3465 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.0217          1.38         1000       
   Water     2.73            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  65.5            8.1e+003     0          
     Persistence Time: 2.86e+003 hr




                    

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