ChemSpider 2D Image | MRE 3008F20 | C21H20N8O3

MRE 3008F20

  • Molecular FormulaC21H20N8O3
  • Average mass432.435 Da
  • Monoisotopic mass432.165833 Da
  • ChemSpider ID4470509

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

1-[2-(2-Furyl)-8-propyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-(4-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[2-(2-Furyl)-8-propyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-(4-methoxyphenyl)urea [ACD/IUPAC Name]
1-[2-(2-Furyl)-8-propyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-(4-méthoxyphényl)urée [French] [ACD/IUPAC Name]
1-[2-(furan-2-yl)-8-propyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-(4-methoxyphenyl)urea
MRE 3008F20
Urea, N-[2-(2-furanyl)-8-propyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N'-(4-methoxyphenyl)- [ACD/Index Name]
[3H]MRE 3008F20
[252979-43-4] [RN]
1-(2-(furan-2-yl)-8-propyl-7,8-dihydro-5H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylidene)-3-(4-methoxyphenyl)urea
1-(2-(furan-2-yl)-8-propyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4041
      Adenosine A3 Receptors Tocris Bioscience 4041
      Adenosine Receptors Tocris Bioscience 4041
      Highly potent and selective adenosine A3 receptor antagonist Tocris Bioscience 4041
      Potent adenosine A3 receptor competitive antagonist. Selective for human A3 receptors over human A1 and A2A receptors (Ki values are 0.29, 141 and 1197 nM respectively). Potently inhibits agonist-indu ced cyclic AMP elevation in resting T lymphocytes (IC50 = 5 nM). Tocris Bioscience 4041
      Potent adenosine A3 receptor competitive antagonist. Selective for human A3 receptors over human A1 and A2A receptors (Ki values are 0.29, 141 and 1197 nM respectively). Potently inhibits agonist-induced cyclic AMP elevation in resting T lymphocytes (IC50 = 5 nM). Tocris Bioscience 4041

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 116.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 7.04
ACD/KOC (pH 5.5): 92.72
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.47
Polar Surface Area: 124 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 63.3±7.0 dyne/cm
Molar Volume: 286.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-015  (Modified Grain method)
    Subcooled liquid VP: 2.99E-012 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):  0.09702
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27927 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 :   3.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -15.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6736
   Biowin2 (Non-Linear Model)     :   0.2924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1854  (months      )
   Biowin4 (Primary Survey Model) :   3.3009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2138
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1435
 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):  3.99E-010 Pa (2.99E-012 mm Hg)
  Log Koa (Koawin est  ): 19.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+003 
       Octanol/air (Koa) model:  1.02E+007 
   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 = 160.5742 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.644E+004
      Log Koc:  4.667 

 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 = 2.173 (BCF = 149.1)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.841E+014  hours   (1.6E+013 days)
    Half-Life from Model Lake :  4.19E+015  hours   (1.746E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       9.17e-006       1.6          1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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