ChemSpider 2D Image | BPTU | C23H22F3N3O3

BPTU

  • Molecular FormulaC23H22F3N3O3
  • Average mass445.434 Da
  • Monoisotopic mass445.161316 Da
  • ChemSpider ID9685373

More details:






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

1-{2-[2-(2-Methyl-2-propanyl)phenoxy]-3-pyridinyl}-3-[4-(trifluormethoxy)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-{2-[2-(2-Methyl-2-propanyl)phenoxy]-3-pyridinyl}-3-[4-(trifluoromethoxy)phenyl]urea [ACD/IUPAC Name]
1-{2-[2-(2-Méthyl-2-propanyl)phénoxy]-3-pyridinyl}-3-[4-(trifluorométhoxy)phényl]urée [French] [ACD/IUPAC Name]
870544-59-5 [RN]
BMS compound 16 [PMID:23368907]
BMS-646786
BPTU
MFCD28386231
N-[2-[2-(1,1-Dimethylethyl)phenoxy]-3-pyridinyl]-N'-[4-(trifluoromethoxy)phenyl]-urea
Urea, N-[2-[2-(1,1-dimethylethyl)phenoxy]-3-pyridinyl]-N'-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 6078
      Allosteric antagonist of P2Y1 (EC50 = 0.06-0.3 muM). Non-nucleotide ligand. Binds receptor outside of the helical bundle. Blocks inhibition of spontaneous contraction of rat and mouse colon induced by electrical field stimulation, nicotine and P2Y agonists. Antithrombotic; reduces platelet aggregation. Tocris Bioscience 6078
      P2Y1 allosteric antagonist Tocris Bioscience 6078
      Purinergic P2Y Receptors Tocris Bioscience 6078

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

Density: 1.3±0.1 g/cm3
Boiling Point: 426.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.6±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9424.41
ACD/KOC (pH 5.5): 24308.83
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9465.62
ACD/KOC (pH 7.4): 24415.11
Polar Surface Area: 72 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 340.7±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-011  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  0.01314
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -11.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0596
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1593  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0447
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2105
 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):  6.17E-007 Pa (4.63E-009 mm Hg)
  Log Koa (Koawin est  ): 17.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86 
       Octanol/air (Koa) model:  1.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3988 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.159E+005
      Log Koc:  5.619 

 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 = 3.884 (BCF = 7647)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.541E+010  hours   (1.475E+009 days)
    Half-Life from Model Lake : 3.863E+011  hours   (1.609E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       1.07e-005       4.99         1000       
   Water     1.26            4.32e+003    1000       
   Soil      61.5            8.64e+003    1000       
   Sediment  37.3            3.89e+004    0          
     Persistence Time: 1.28e+004 hr




                    

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