ChemSpider 2D Image | BMS-564,929 | C14H12ClN3O3

BMS-564,929

  • Molecular FormulaC14H12ClN3O3
  • Average mass305.716 Da
  • Monoisotopic mass305.056732 Da
  • ChemSpider ID8058647
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Chlor-4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-3-methylbenzonitril [German] [ACD/IUPAC Name]
2-Chloro-4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-3-methylbenzonitrile [ACD/IUPAC Name]
2-Chloro-4-[(7R,7aS)-7-hydroxy-1,3-dioxotétrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-3-méthylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-chloro-3-methyl-4-[(7R,7aS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]- [ACD/Index Name]
BMS-564,929 [Wiki]
[627530-84-1]
2-Chloro-3-methyl-4-[(7R,7AS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]benzonitrile
2-Chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-3-methylbenzonitrile
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Androgen Receptor Tocris Bioscience 5274
      Androgen Receptor MedChem Express HY-12111
      BMS-564929 is a novel, highly potent, orally active, nonsteroidal tissue selective androgen receptor (AR) modulator (Ki= 2.11 nM). MedChem Express
      Highly potent and muscle-selective androgen receptor (AR) agonist Tocris Bioscience 5274
      Highly potent and selective androgen receptor (AR) agonist (EC50 = 0.44 nM). Exhibits selectivity for ARs over estrogen, glucocorticoid and mineralocorticoid receptors and no significant binding to steroid hormone binding globulin or aromatase. Also exhibits selectivity for muscle over prostate ARs. Active in vivo and orally bioavailable. Tocris Bioscience 5274
      Nuclear Receptors Tocris Bioscience 5274

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

Density: 1.6±0.1 g/cm3
Boiling Point: 523.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.3±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 74.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.75
ACD/KOC (pH 5.5): 121.66
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.75
ACD/KOC (pH 7.4): 121.66
Polar Surface Area: 85 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 83.2±5.0 dyne/cm
Molar Volume: 193.4±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-013  (Modified Grain method)
    Subcooled liquid VP: 3.94E-011 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):  1423
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.481E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -12.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9400
   Biowin2 (Non-Linear Model)     :   0.9522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1572
 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):  5.25E-009 Pa (3.94E-011 mm Hg)
  Log Koa (Koawin est  ): 13.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  571 
       Octanol/air (Koa) model:  8.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9368 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.572E+011  hours   (1.072E+010 days)
    Half-Life from Model Lake : 2.806E+012  hours   (1.169E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00175         8.3          1000       
   Water     43              900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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