ChemSpider 2D Image | Norethynodrel | C20H26O2

Norethynodrel

  • Molecular FormulaC20H26O2
  • Average mass298.419 Da
  • Monoisotopic mass298.193268 Da
  • ChemSpider ID5995
  • defined stereocentres - 5 of 5 defined stereocentres


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

Norethynodrel [USAN] [Wiki]
(17α)-17-Hydroxy-19-norpregn-5(10)-en-20-in-3-on [German] [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norpregn-5(10)-en-20-yn-3-one [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norprégn-5(10)-én-20-yn-3-one [French] [ACD/IUPAC Name]
(8R,9S,13S,14S,17R)-17-Ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
17a-Ethynyl-17-hydroxy-5(10)-estren-3-one
17-Hydroxy-19-nor-17α-pregn-5(10)-en-20-yn-3-one
17α-Ethynyl-17-hydroxy-5(10)-estren-3-one
17α-Ethynyl-17β-hydroxyestr-5(10)-en-3-one
19-nor-17α-Pregn-5(10)-en-20-yn-3-one, 17-hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS030508 [DBID]
AIDS-030508 [DBID]
BRN 1908224 [DBID]
BRN 2389771 [DBID]
C14249 [DBID]
CB 8023 [DBID]
CCRIS 486 [DBID]
HSDB 2951 [DBID]
MLS000069824 [DBID]
NSC 15432 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 441.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 188.2±21.3 °C
Index of Refraction: 1.578
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 338.77
ACD/KOC (pH 5.5): 2251.69
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 338.77
ACD/KOC (pH 7.4): 2251.68
Polar Surface Area: 37 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 257.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-009  (Modified Grain method)
    MP  (exp database):  169.5 deg C
    Subcooled liquid VP: 1.55E-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):  40.49
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.830E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -7.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2444
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0930  (months      )
   Biowin4 (Primary Survey Model) :   3.0881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2926
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2656
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 10.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.0152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4538 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.002998 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.88 (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 = 2.006 (BCF = 101.3)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.902E+005  hours   (3.292E+004 days)
    Half-Life from Model Lake :  8.62E+006  hours   (3.592E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.00541         0.204        1000       
   Water     13.9            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

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