ChemSpider 2D Image | halopredone | C21H25BrF2O5

halopredone

  • Molecular FormulaC21H25BrF2O5
  • Average mass475.321 Da
  • Monoisotopic mass474.085327 Da
  • ChemSpider ID19973602

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(6β,11β)-2-Brom-6,9-difluor-11,17,21-trihydroxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6β,11β)-2-Bromo-6,9-difluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6β,11β)-2-Bromo-6,9-difluoro-11,17,21-trihydroxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
2-Brom-6β,9-difluor-11β,17,21-trihydroxy-1,4-pregnadien-3,20-dion
2-Bromo-6β,9-difluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione
halopredone
Pregna-1,4-diene-3,20-dione, 2-bromo-6,9-difluoro-11,17,21-trihydroxy-, (6β,11β)- [ACD/Index Name]
(6R,8S,9R,10S,11S,13S,14S,17R)-2-bromo-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
(6R,8S,9R,10S,11S,13S,14S,17R)-2-bromo-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
(6R,8S,9R,10S,11S,13S,14S,17R)-2-bromo-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
More...

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

4077 [DBID]
6F4361R42W [DBID]
UNII:6F4361R42W [DBID]
UNII-6F4361R42W [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 611.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 323.8±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.23
ACD/KOC (pH 5.5): 320.49
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.23
ACD/KOC (pH 7.4): 320.48
Polar Surface Area: 95 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 298.0±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-015  (Modified Grain method)
    Subcooled liquid VP: 1.33E-012 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):  47.56
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -6.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0705
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6042  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4491
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2625
 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):  1.77E-010 Pa (1.33E-012 mm Hg)
  Log Koa (Koawin est  ): 7.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+004 
       Octanol/air (Koa) model:  1.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4772 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.400 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.162000 E-17 cm3/molecule-sec
      Half-Life =     0.986 Days (at 7E11 mol/cm3)
      Half-Life =     23.670 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.7
      Log Koc:  2.195 

 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 = 0.504 (BCF = 3.191)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.965E+004  hours   (2485 days)
    Half-Life from Model Lake : 6.509E+005  hours   (2.712E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.124           3.99         1000       
   Water     41.1            4.32e+003    1000       
   Soil      58.7            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 1.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement