ChemSpider 2D Image | 1-[7-(4-Hydroxy-3-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone | C15H16N4O3

1-[7-(4-Hydroxy-3-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

  • Molecular FormulaC15H16N4O3
  • Average mass300.313 Da
  • Monoisotopic mass300.122253 Da
  • ChemSpider ID4646663

More details:






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

1-[7-(4-Hydroxy-3-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanon [German] [ACD/IUPAC Name]
1-[7-(4-Hydroxy-3-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone [ACD/IUPAC Name]
1-[7-(4-Hydroxy-3-méthoxyphényl)-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1,7-dihydro-7-(4-hydroxy-3-methoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]- [ACD/Index Name]
1-[7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-ethanone
1-[7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
380466-92-2 [RN]
MFCD01871430 [MDL number]

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

MLS000098133 [DBID]
SMR000061217 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 471.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 238.8±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 79.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.12
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.22
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.34
    ACD/KOC (pH 7.4): 41.92
    Polar Surface Area: 87 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 211.9±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) =  1.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  522.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  223.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.46E-012  (Modified Grain method)
        Subcooled liquid VP: 8.53E-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):  1630
           log Kow used: 1.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.3109e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Phenols
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.61E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.566E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.02  (KowWin est)
      Log Kaw used:  -17.568  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.588
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8591
       Biowin2 (Non-Linear Model)     :   0.8097
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5113  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5090  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1485
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2505
     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):  1.14E-007 Pa (8.53E-010 mm Hg)
      Log Koa (Koawin est  ): 18.588
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  26.4 
           Octanol/air (Koa) model:  9.51E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 188.3185 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.682 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    19.963125 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.378 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9033
          Log Koc:  3.956 
    
     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 = 0.089 (BCF = 1.227)
           log Kow used: 1.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.535E+016  hours   (6.396E+014 days)
        Half-Life from Model Lake : 1.675E+017  hours   (6.977E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       1.3e-009        0.685        1000       
       Water     40.4            900          1000       
       Soil      59.5            1.8e+003     1000       
       Sediment  0.0857          8.1e+003     0          
         Persistence Time: 1.06e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement