ChemSpider 2D Image | (17alpha,20E)-21-Iodo-3-methoxy-19-norpregna-1,3,5(10),20-tetraen-17-ol | C21H27IO2

(17α,20E)-21-Iodo-3-methoxy-19-norpregna-1,3,5(10),20-tetraen-17-ol

  • Molecular FormulaC21H27IO2
  • Average mass438.342 Da
  • Monoisotopic mass438.105560 Da
  • ChemSpider ID8750386
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17α,20E)-21-Iod-3-methoxy-19-norpregna-1,3,5(10),20-tetraen-17-ol [German] [ACD/IUPAC Name]
(17α,20E)-21-Iodo-3-methoxy-19-norpregna-1,3,5(10),20-tetraen-17-ol [ACD/IUPAC Name]
(17α,20E)-21-Iodo-3-méthoxy-19-norprégna-1,3,5(10),20-tétraén-17-ol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-ol, 17-[(E)-2-iodoethenyl]-3-methoxy-, (17β)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 503.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 258.1±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11021.16
ACD/KOC (pH 5.5): 27227.97
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11021.15
ACD/KOC (pH 7.4): 27227.94
Polar Surface Area: 29 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 294.8±3.0 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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-011  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  0.0436
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -6.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4122
   Biowin2 (Non-Linear Model)     :   0.0370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5984  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9712
 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):  6.11E-007 Pa (4.58E-009 mm Hg)
  Log Koa (Koawin est  ): 12.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0440 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.0200 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.309 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.283 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    93.551 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    46.775 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.863E+004
      Log Koc:  4.587 

 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 = 3.914 (BCF = 8200)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.584E+005  hours   (1.493E+004 days)
    Half-Life from Model Lake :  3.91E+006  hours   (1.629E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0118          2.62         1000       
   Water     1.56            4.32e+003    1000       
   Soil      49.4            8.64e+003    1000       
   Sediment  49              3.89e+004    0          
     Persistence Time: 9.21e+003 hr




                    

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