ChemSpider 2D Image | (11beta,16alpha,17beta)-16-Bromo-11-methoxyestra-1,3,5(10)-triene-3,17-diol | C19H25BrO3

(11β,16α,17β)-16-Bromo-11-methoxyestra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC19H25BrO3
  • Average mass381.304 Da
  • Monoisotopic mass380.098694 Da
  • ChemSpider ID60447
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β,16α,17β)-16-Brom-11-methoxyestra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(11β,16α,17β)-16-Bromo-11-methoxyestra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(11β,16α,17β)-16-Bromo-11-méthoxyestra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 16-bromo-11-methoxy-, (11β,16α,17β)- [ACD/Index Name]
16 A-BROMO-11 SS-METHOXY-17 SS-ESTRADIOL
16-Bromomethoxyestradiol
16α-Bromo-11β-methoxy-17β-estradiol
16α-Bromo-11β-methoxyestradiol-17β
82123-98-6 [RN]
Estra-1,3,5(10)-triene-3,17-diol, 16-(bromo-77Br)-11-methoxy-, (11β,16α,17β)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.9±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.89
ACD/KOC (pH 5.5): 1238.03
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.63
ACD/KOC (pH 7.4): 1235.88
Polar Surface Area: 50 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 264.1±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  64.57
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-014  atm-m3/mole
   Group Method:   6.89E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.013E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -11.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3724
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2313  (months      )
   Biowin4 (Primary Survey Model) :   3.2019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0504
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0058
 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):  8.11E-007 Pa (6.08E-009 mm Hg)
  Log Koa (Koawin est  ): 15.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7 
       Octanol/air (Koa) model:  286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9891 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4608
      Log Koc:  3.663 

 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 = 1.898 (BCF = 79.05)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.659E+013  hours   (6.914E+011 days)
    Half-Life from Model Lake :  1.81E+014  hours   (7.542E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       6.22e-008       1.9          1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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