ChemSpider 2D Image | YM 511 | C16H12BrN5

YM 511

  • Molecular FormulaC16H12BrN5
  • Average mass354.204 Da
  • Monoisotopic mass353.027588 Da
  • ChemSpider ID154841

More details:

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

148869-05-0 [RN]
4-[(4-Brombenzyl)(4H-1,2,4-triazol-4-yl)amino]benzonitril [German] [ACD/IUPAC Name]
4-[(4-Bromobenzyl)(4H-1,2,4-triazol-4-yl)amino]benzonitrile [ACD/IUPAC Name]
4-[(4-Bromobenzyl)(4H-1,2,4-triazol-4-yl)amino]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[(4-bromophenyl)methyl]-4H-1,2,4-triazol-4-ylamino]- [ACD/Index Name]
YM 511
(R)-(+)-WIN 55212 |
[148869-05-0] [RN]
4-((4-bromobenzyl)(4H-1,2,4-triazol-4-yl)amino)benzonitrile
4-(N-(4-bromobenzyl)-N-(4-cyanophenyl)amino)-4H-1,2,4-triazole
More...

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

YM-511 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      (Sold with the permission of Astellas Pharma Inc.) Tocris Bioscience 3278

    • Bio Activity:

      Cytochrome P450 Tocris Bioscience 3278
      Enzymes Tocris Bioscience 3278
      Orally active, potent aromatase (CYP19) inhibitor (IC50 values are 0.4 and 0.12 nM at rat ovary and human placenta cells respectively) that only weakly inhibits the synthesis of other steroid hormones . Reduces plasma estrogen levels into ranges induced by ovariectomy and inhibits testosterone-induced breast cancer cell growth in vitro (IC50 = 0.13 nM). Tocris Bioscience 3278
      Orally active, potent aromatase (CYP19) inhibitor (IC50 values are 0.4 and 0.12 nM at rat ovary and human placenta cells respectively) that only weakly inhibits the synthesis of other steroid hormones. Reduces plasma estrogen levels into ranges induced by ovariectomy and inhibits testosterone-induced breast cancer cell growth in vitro (IC50 = 0.13 nM). Tocris Bioscience 3278
      Potent aromatase (CYP19) inhibitor Tocris Bioscience 3278

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

Density: 1.4±0.1 g/cm3
Boiling Point: 551.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.6±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.95
ACD/KOC (pH 5.5): 1344.90
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.09
ACD/KOC (pH 7.4): 1346.01
Polar Surface Area: 58 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 245.0±7.0 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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-009  (Modified Grain method)
    Subcooled liquid VP: 3.34E-007 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):  1.88
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7756
   Biowin2 (Non-Linear Model)     :   0.7201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1980  (months      )
   Biowin4 (Primary Survey Model) :   3.1180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0767
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1256
 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):  4.45E-005 Pa (3.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  4.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4740 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.252E+004
      Log Koc:  4.720 

 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 = 2.210 (BCF = 162.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.512E+008  hours   (6.298E+006 days)
    Half-Life from Model Lake : 1.649E+009  hours   (6.871E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000152        20.6         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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