ChemSpider 2D Image | 4-Phenoxy-6-(1H-pyrazol-1-yl)pyrimidine | C13H10N4O

4-Phenoxy-6-(1H-pyrazol-1-yl)pyrimidine

  • Molecular FormulaC13H10N4O
  • Average mass238.245 Da
  • Monoisotopic mass238.085464 Da
  • ChemSpider ID575244

More details:






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

114834-10-5 [RN]
4-Phenoxy-6-(1H-pyrazol-1-yl)pyrimidin [German] [ACD/IUPAC Name]
4-Phenoxy-6-(1H-pyrazol-1-yl)pyrimidine [ACD/IUPAC Name]
4-Phénoxy-6-(1H-pyrazol-1-yl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-phenoxy-6-(1H-pyrazol-1-yl)- [ACD/Index Name]
4-phenoxy-6-pyrazol-1-ylpyrimidine

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

MLS000078795 [DBID]
SMR000037633 [DBID]
ZINC00551626 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 403.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 197.6±24.6 °C
    Index of Refraction: 1.660
    Molar Refractivity: 69.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.17
    ACD/KOC (pH 5.5): 532.33
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.17
    ACD/KOC (pH 7.4): 532.33
    Polar Surface Area: 53 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 187.8±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) =  1.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  380.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
        Subcooled liquid VP: 2.41E-005 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):  757
           log Kow used: 1.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8797.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.45E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.762E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.83  (KowWin est)
      Log Kaw used:  -10.227  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.057
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8941
       Biowin2 (Non-Linear Model)     :   0.9752
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6366  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5860  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2808
       Biowin6 (MITI Non-Linear Model):   0.1384
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2780
     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):  0.00321 Pa (2.41E-005 mm Hg)
      Log Koa (Koawin est  ): 12.057
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000934 
           Octanol/air (Koa) model:  0.28 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0326 
           Mackay model           :  0.0695 
           Octanol/air (Koa) model:  0.957 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  41.9287 E-12 cm3/molecule-sec
          Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.061 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  618.1
          Log Koc:  2.791 
    
     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 = 0.706 (BCF = 5.083)
           log Kow used: 1.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.232E+008  hours   (2.597E+007 days)
        Half-Life from Model Lake : 6.799E+009  hours   (2.833E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.12  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.02  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       1.54e-005       6.12         1000       
       Water     26.3            900          1000       
       Soil      73.6            1.8e+003     1000       
       Sediment  0.0848          8.1e+003     0          
         Persistence Time: 1.34e+003 hr
    
    
    
    
                        

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