ChemSpider 2D Image | (16alpha)-3,20-Dioxopregn-4-en-16-yl bromoacetate | C23H31BrO4

(16α)-3,20-Dioxopregn-4-en-16-yl bromoacetate

  • Molecular FormulaC23H31BrO4
  • Average mass451.394 Da
  • Monoisotopic mass450.140564 Da
  • ChemSpider ID119107

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(16α)-3,20-Dioxopregn-4-en-16-yl bromoacetate [ACD/IUPAC Name]
(16α)-3,20-Dioxopregn-4-en-16-yl-bromacetat [German] [ACD/IUPAC Name]
Acetic acid, 2-bromo-, (16α)-3,20-dioxopregn-4-en-16-yl ester [ACD/Index Name]
Bromoacétate de (16α)-3,20-dioxoprégn-4-én-16-yle [French] [ACD/IUPAC Name]
(16-α)-16-((Bromoacetyl)oxy)pregn-4-ene-3,20-dione
16-α-(Bromoacetoxy)progesterone
16α-Bromoacetoxyprogesterone
51541-48-1 [RN]
CGP-10944
Pregn-4-ene-3,20-dione, 16-((bromoacetyl)oxy)-, (16α)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CGP 10944 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.9±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 694.69
ACD/KOC (pH 5.5): 3764.92
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 694.69
ACD/KOC (pH 7.4): 3764.92
Polar Surface Area: 60 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 338.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.85E-008 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):  1.566
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0025 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.400E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3065
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9016  (months      )
   Biowin4 (Primary Survey Model) :   3.1095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4376
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0143
 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):  1.18E-005 Pa (8.85E-008 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2573 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6902
      Log Koc:  3.839 

 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 = 1.977 (BCF = 94.92)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.988E+007  hours   (2.912E+006 days)
    Half-Life from Model Lake : 7.624E+008  hours   (3.177E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00121         2.18         1000       
   Water     9.34            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.764           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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