ChemSpider 2D Image | MRS1754 | C26H26N6O4

MRS1754

  • Molecular FormulaC26H26N6O4
  • Average mass486.522 Da
  • Monoisotopic mass486.201538 Da
  • ChemSpider ID5036239

More details:






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

264622-58-4 [RN]
Acetamide, N-(4-cyanophenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]- [ACD/Index Name]
MRS1754
N-(4-cyanophenyl)-2-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-phenoxy)acetamide
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide [ACD/IUPAC Name]
N-(4-Cyanophényl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tétrahydro-1H-purin-8-yl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-(4-Cyanphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamid [German] [ACD/IUPAC Name]
(4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl ester
[3H]MRS1754
[3H]-MRS1754
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MRS 1754 [DBID]
EU-0100729 [DBID]
Lopac-M-6316 [DBID]
M6316_SIGMA [DBID]
NCGC00015689-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of the University of Virginia Patent Foundation Tocris Bioscience 2752
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2752
      Adenosine A2B Receptors Tocris Bioscience 2752
      Adenosine Receptors Tocris Bioscience 2752
      Selective A2B antagonist Tocris Bioscience 2752
      Selective adenosine A2B receptor antagonist (Ki values are 1.97, 16.8, 403, 503, 570 and 612 nM for hA2B, rA1, hA1, hA2A, hA3 and rA2A receptors respectively). Tocris Bioscience 2752

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 130.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 691.92
ACD/KOC (pH 5.5): 3751.59
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 587.72
ACD/KOC (pH 7.4): 3186.63
Polar Surface Area: 131 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 76.7±5.0 dyne/cm
Molar Volume: 350.9±5.0 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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  865.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-022  (Modified Grain method)
    Subcooled liquid VP: 5.05E-018 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):  0.107
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.899E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -20.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1650
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9293  (months      )
   Biowin4 (Primary Survey Model) :   3.3631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0281
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3464
 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):  6.73E-016 Pa (5.05E-018 mm Hg)
  Log Koa (Koawin est  ): 24.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+009 
       Octanol/air (Koa) model:  8.22E+011 
   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 =  70.8804 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 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    :  4065
      Log Koc:  3.609 

 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 = 2.588 (BCF = 387.4)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.496E+018  hours   (3.957E+017 days)
    Half-Life from Model Lake : 1.036E+020  hours   (4.316E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000344        3.62         1000       
   Water     8.13            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.67            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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