ChemSpider 2D Image | PHTPP | C20H11F6N3O

PHTPP

  • Molecular FormulaC20H11F6N3O
  • Average mass423.311 Da
  • Monoisotopic mass423.080627 Da
  • ChemSpider ID9376104

More details:

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

2-Phenyl-3-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)-pyrazolo[1,5-a]pyrimidine
4-[2-Phenyl-5,7-bis(trifluormethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol [German] [ACD/IUPAC Name]
4-[2-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol [ACD/IUPAC Name]
4-[2-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]-pyrimidin-3-yl]phenol
4-[2-Phényl-5,7-bis(trifluorométhyl)pyrazolo[1,5-a]pyrimidin-3-yl]phénol [French] [ACD/IUPAC Name]
805239-56-9 [RN]
MFCD09971112
Phenol, 4-[2-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]- [ACD/Index Name]
PHTPP
[805239-56-9] [RN]
More...

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

nchembio.76-comp20 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      <p>Soluble in DMSO (33 mM), and in ethanol (100 mM)</p> Hello Bio HB2503
      Soluble to 33 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 2662
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB2503
      Estrogen and Related Receptors Tocris Bioscience 2662
      Nuclear Receptors Tocris Bioscience 2662
      Receptors & Transporters/Nuclear hormone/Estrogen and related/Estrogen-&beta; Hello Bio HB2503
      Selective ER&beta; estrogen receptor antagonist Hello Bio HB2503
      Selective ER&beta; estrogen receptor antagonist. Shows 36-fold selectivity for ER&beta; over ER&alpha;. Active <em>in vivo</em>. Hello Bio HB2503
      Selective ER? antagonist Tocris Bioscience 2662
      Selective ERbeta antagonist Tocris Bioscience 2662
      Selective estrogen ER? receptor antagonist that displays 36-fold selectivity over ER?. Exhibits full antagonism at ER? in a cotransfection assay in human endometrial cancer cells (HEC-1), with minimal effects on ER?. Tocris Bioscience 2662
      Selective estrogen ER? receptor antagonist that displays 36-fold selectivity over ER?. Exhibits full antagonism at ER? in a cotransfection assay in human endometrial cancer cells (HEC-1), with minimal effects on ER?. Tocris Bioscience 2662
      Selective estrogen ERbeta receptor antagonist that displays 36-fold selectivity over ERalpha. Exhibits full antagonism at ERbeta in a cotransfection assay in human endometrial cancer cells (HEC-1), with minimal effects on ERalpha. Tocris Bioscience 2662

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.584
Molar Refractivity: 95.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 724.90
ACD/KOC (pH 5.5): 3880.56
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 684.54
ACD/KOC (pH 7.4): 3664.52
Polar Surface Area: 50 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 285.9±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-011  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  0.1112
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -10.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2509
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3162  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7328  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2966
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1807
 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):  8.89E-007 Pa (6.67E-009 mm Hg)
  Log Koa (Koawin est  ): 16.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  7.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6953 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.465E+006
      Log Koc:  6.166 

 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 = 3.695 (BCF = 4957)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.828E+009  hours   (1.178E+008 days)
    Half-Life from Model Lake : 3.085E+010  hours   (1.285E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       8.9e-005        8.94         1000       
   Water     1.6             4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  32.4            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

Click to predict properties on the Chemicalize site


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