ChemSpider 2D Image | 5-(Methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C7H8N4O2

5-(Methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one

  • Molecular FormulaC7H8N4O2
  • Average mass180.164 Da
  • Monoisotopic mass180.064728 Da
  • ChemSpider ID666285

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-(methoxymethyl)- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, 5-(methoxymethyl)-
5-(Methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
5-(Methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
5-(Méthoxyméthyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one, 5-(methoxymethyl)-
298684-91-0 [RN]
5-(methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
5-(methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03082766 [DBID]
EU-0039045 [DBID]
ZINC00233849 [DBID]
ZINC00979105 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 269.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 116.8±27.9 °C
    Index of Refraction: 1.701
    Molar Refractivity: 44.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.27
    ACD/LogD (pH 5.5): -1.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.93
    ACD/LogD (pH 7.4): -1.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.48
    Polar Surface Area: 66 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 62.1±7.0 dyne/cm
    Molar Volume: 116.0±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) =  -1.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  420.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  175.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.46E-008  (Modified Grain method)
        Subcooled liquid VP: 2.7E-006 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):  1.968e+004
           log Kow used: -1.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.18E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.986E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.01  (KowWin est)
      Log Kaw used:  -13.050  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.040
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3144
       Biowin2 (Non-Linear Model)     :   0.0484
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7924  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1269
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4912
     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):  0.00036 Pa (2.7E-006 mm Hg)
      Log Koa (Koawin est  ): 12.040
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00833 
           Octanol/air (Koa) model:  0.269 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.231 
           Mackay model           :  0.4 
           Octanol/air (Koa) model:  0.956 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 105.3229 E-12 cm3/molecule-sec
          Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.219 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  45.09
          Log Koc:  1.654 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -1.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.605E+011  hours   (1.502E+010 days)
        Half-Life from Model Lake : 3.933E+012  hours   (1.639E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       7.16e-008       2.21         1000       
       Water     39              360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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