ChemSpider 2D Image | (16alpha,17beta)-17-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-yl bromoacetate | C21H27BrO4

(16α,17β)-17-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-yl bromoacetate

  • Molecular FormulaC21H27BrO4
  • Average mass423.341 Da
  • Monoisotopic mass422.109253 Da
  • ChemSpider ID59778

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(16α,17β)-17-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-yl bromoacetate [ACD/IUPAC Name]
(16α,17β)-17-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-yl-bromacetat [German] [ACD/IUPAC Name]
Acetic acid, 2-bromo-, (16α,17β)-17-hydroxy-3-methoxyestra-1,3,5(10)-trien-16-yl ester [ACD/Index Name]
Bromoacétate de (16α,17β)-17-hydroxy-3-méthoxyestra-1,3,5(10)-trién-16-yle [French] [ACD/IUPAC Name]
16 A-BROMOACETOXYESTRADIOL-3-METHYL ETHER
16α-Bromoacetoxyestradiol-3-methyl ether
57456-71-0 [RN]
Estra-1,3,5(10)-triene-16,17-diol, 3-methoxy-, 16-(bromoacetate), (16α,17β)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 514.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 265.2±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 102.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 731.28
ACD/KOC (pH 5.5): 3905.84
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 731.28
ACD/KOC (pH 7.4): 3905.83
Polar Surface Area: 56 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 301.5±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-011  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  1.466
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24113 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-012  atm-m3/mole
   Group Method:   1.73E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -9.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8901
   Biowin2 (Non-Linear Model)     :   0.3614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1728  (months      )
   Biowin4 (Primary Survey Model) :   3.4174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4553
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3987
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 13.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  21.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1200 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6089
      Log Koc:  3.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.300E+000  L/mol-sec
  Kb Half-Life at pH 8:      23.195  hours  
  Kb Half-Life at pH 7:       9.665  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.622 (BCF = 419)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.963E+008  hours   (2.901E+007 days)
    Half-Life from Model Lake : 7.596E+009  hours   (3.165E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00479         2.88         1000       
   Water     8.33            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.27            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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