ChemSpider 2D Image | 2-Bromo-N-[(8xi,9xi,14xi)-3-methoxy-17-oxoestra-1(10),2,4-trien-2-yl]acetamide | C21H26BrNO3

2-Bromo-N-[(8ξ,9ξ,14ξ)-3-methoxy-17-oxoestra-1(10),2,4-trien-2-yl]acetamide

  • Molecular FormulaC21H26BrNO3
  • Average mass420.340 Da
  • Monoisotopic mass419.109589 Da
  • ChemSpider ID168436

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

2-Brom-N-[(8ξ,9ξ,14ξ)-3-methoxy-17-oxoestra-1(10),2,4-trien-2-yl]acetamid [German] [ACD/IUPAC Name]
2-Bromo-N-[(8ξ,9ξ,14ξ)-3-methoxy-17-oxoestra-1(10),2,4-trien-2-yl]acetamide [ACD/IUPAC Name]
2-Bromo-N-[(8ξ,9ξ,14ξ)-3-méthoxy-17-oxoestra-1(10),2,4-trién-2-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-bromo-N-[(8ξ,9ξ,14ξ)-3-methoxy-17-oxoestra-1(10),2,4-trien-2-yl]- [ACD/Index Name]
2-Bromo-N-(3-methoxy-17-oxoestra-1,3,5(10)-trien-2-yl)acetamide
60973-95-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 547.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.8±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.48
ACD/KOC (pH 5.5): 2409.65
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.60
ACD/KOC (pH 7.4): 2410.44
Polar Surface Area: 55 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 304.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  4.186
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086492 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -11.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7756
   Biowin2 (Non-Linear Model)     :   0.0297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8026  (months      )
   Biowin4 (Primary Survey Model) :   3.2465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1903
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9691
 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):  4.01E-007 Pa (3.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48 
       Octanol/air (Koa) model:  342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9385 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5982
      Log Koc:  3.777 

 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 = 1.768 (BCF = 58.67)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.212E+010  hours   (1.755E+009 days)
    Half-Life from Model Lake : 4.595E+011  hours   (1.914E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       6.35e-005       4.21         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement