ChemSpider 2D Image | GS 6201 | C21H21F3N6O2

GS 6201

  • Molecular FormulaC21H21F3N6O2
  • Average mass446.426 Da
  • Monoisotopic mass446.167816 Da
  • ChemSpider ID9445792

More details:

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

1H-Purine-2,6-dione, 3-ethyl-3,7-dihydro-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-yl]- [ACD/Index Name]
3-ethyl-1-propyl-8-(1-(3-trifluoromethylbenzyl)-1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione
3-Ethyl-1-propyl-8-{1-[3-(trifluormethyl)benzyl]-1H-pyrazol-4-yl}-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Ethyl-1-propyl-8-{1-[3-(trifluoromethyl)benzyl]-1H-pyrazol-4-yl}-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Éthyl-1-propyl-8-{1-[3-(trifluorométhyl)benzyl]-1H-pyrazol-4-yl}-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
752222-83-6 [RN]
CVT-6883
GS 6201
[752222-83-6] [RN]
1H-Purine-2,6-dione, 3-ethyl-3,7-dihydro-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-yl]- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

67CKV7X08G [DBID]
CCRIS 4693 [DBID]
UNII:67CKV7X08G [DBID]
UNII-67CKV7X08G [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4727
      Adenosine A2B Receptors Tocris Bioscience 4727
      Adenosine Receptors Tocris Bioscience 4727
      Selective A2B antagonist Tocris Bioscience 4727
      Selective antagonist of adenosine A2B receptors (Ki values are 22, 1070, 1940 and 3280 nM for human A2B, A3, A1 and A2A receptors respectively). Attenuates allergen-, NECA- and AMP-induced airway reac tivity in an allergic mouse model of asthma. Also shown to attenuate the inflammatory response during acute myocardial infarction in mice; reduces caspase-1 activity in the heart. Tocris Bioscience 4727
      Selective antagonist of adenosine A2B receptors (Ki values are 22, 1070, 1940 and 3280 nM for human A2B, A3, A1 and A2A receptors respectively). Attenuates allergen-, NECA- and AMP-induced airway reactivity in an allergic mouse model of asthma. Also shown to attenuate the inflammatory response during acute myocardial infarction in mice; reduces caspase-1 activity in the heart. Tocris Bioscience 4727

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.6±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 111.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 451.36
ACD/KOC (pH 5.5): 2763.65
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 395.78
ACD/KOC (pH 7.4): 2423.34
Polar Surface Area: 87 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 309.7±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-016  (Modified Grain method)
    Subcooled liquid VP: 3.72E-013 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):  0.4662
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.994E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -12.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0146
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6996  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4212
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1750
 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):  4.96E-011 Pa (3.72E-013 mm Hg)
  Log Koa (Koawin est  ): 17.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E+004 
       Octanol/air (Koa) model:  2.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2308 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 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    :  4365
      Log Koc:  3.640 

 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 = 2.480 (BCF = 302.1)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.003E+011  hours   (1.668E+010 days)
    Half-Life from Model Lake : 4.367E+012  hours   (1.82E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0118          2.33         1000       
   Water     5.13            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  3.09            3.89e+004    0          
     Persistence Time: 5.87e+003 hr

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