ChemSpider 2D Image | VUF5574 | C21H17N5O2

VUF5574

  • Molecular FormulaC21H17N5O2
  • Average mass371.392 Da
  • Monoisotopic mass371.138214 Da
  • ChemSpider ID3262539

More details:

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

1-(2-Methoxyphenyl)-3-[2-(3-pyridinyl)-4-chinazolinyl]harnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-3-[2-(3-pyridinyl)-4-quinazolinyl]urea [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-3-[2-(3-pyridinyl)-4-quinazolinyl]urée [French] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-3-[2-(pyridin-3-yl)quinazolin-4-yl]urea
280570-45-8 [RN]
MFCD06691423
N-(2-methoxyphenyl)-N'-[2-(3-pyridinyl)-4-quinazolinyl]-urea
Urea, N-(2-methoxyphenyl)-N'-[2-(3-pyridinyl)-4-quinazolinyl]- [ACD/Index Name]
VUF5574
[280570-45-8] [RN]
More...

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

VUF 5574 [DBID]
EU-0101247 [DBID]
Lopac-V-5888 [DBID]
NCGC00016084-01 [DBID]
V5888_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      Adenosine EU-OpenScreen [V 5888]

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1359
      Adenosine A3 Receptors Tocris Bioscience 1359
      Adenosine Receptors Tocris Bioscience 1359
      Potent, selective hA3 antagonist Tocris Bioscience 1359
      Potent, selective, competitive antagonist for the human adenosine A3 receptor (Ki = 4 nM). Displays ? 2500-fold selectivity over A1 and A2A receptors. Tocris Bioscience 1359
      Potent, selective, competitive antagonist for the human adenosine A3 receptor (Ki = 4 nM). Displays greater than or equal to 2500-fold selectivity over A1 and A2A receptors. Tocris Bioscience 1359

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

Density: 1.4±0.1 g/cm3
Boiling Point: 444.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.8±28.7 °C
Index of Refraction: 1.726
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.42
ACD/KOC (pH 5.5): 1586.65
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 79.48
ACD/KOC (pH 7.4): 593.70
Polar Surface Area: 89 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 272.9±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-010 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):  2.84
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091853 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-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.655E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -17.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5481
   Biowin2 (Non-Linear Model)     :   0.1604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1061  (months      )
   Biowin4 (Primary Survey Model) :   3.3703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1320
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4304
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 21.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  9.91E+008 
   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 =  51.7110 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.482 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    :  4.194E+004
      Log Koc:  4.623 

 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 = 2.193 (BCF = 156)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.233E+016  hours   (1.347E+015 days)
    Half-Life from Model Lake : 3.527E+017  hours   (1.47E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       1.63e-009       4.96         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement