ChemSpider 2D Image | (17alpha)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl N,N-dimethyl-beta-alaninate | C25H33NO3

(17α)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl N,N-dimethyl-β-alaninate

  • Molecular FormulaC25H33NO3
  • Average mass395.534 Da
  • Monoisotopic mass395.246033 Da
  • ChemSpider ID59781
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17α)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-in-3-yl-N,N-dimethyl-β-alaninat [German] [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl N,N-dimethyl-β-alaninate [ACD/IUPAC Name]
N,N-Diméthyl-β-alaninate de (17α)-17-hydroxy-19-norprégna-1,3,5(10)-trién-20-yn-3-yle [French] [ACD/IUPAC Name]
β-Alanine, N,N-dimethyl-, (17α)-17-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl ester
β-Alanine, N,N-dimethyl-, (17β)-17-ethynyl-17-hydroxyestra-1,3,5(10)-trien-3-yl ester [ACD/Index Name]
60257-22-9 [RN]
ethynylestradiol 3-dimethylaminopropionate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 269.0±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 5.54
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 35.74
ACD/KOC (pH 7.4): 192.76
Polar Surface Area: 50 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 337.3±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 1.34E-009 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):  15.83
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.586 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.378E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -10.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2696
   Biowin2 (Non-Linear Model)     :   0.0455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1123
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9327
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 14.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  77.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8320 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.556E+004
      Log Koc:  4.745 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.538E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.677  days   
  Kb Half-Life at pH 7:     226.768  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.295 (BCF = 197.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+009  hours   (8.033E+007 days)
    Half-Life from Model Lake : 2.103E+010  hours   (8.763E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.000861        2.32         1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.36            3.89e+004    0          
     Persistence Time: 7.79e+003 hr




                    

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