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Search term: WKWVHRXHNMBIAL (Found by InChIKey (skeleton match))

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

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

  • Molecular FormulaC7H8N4O2
  • Average mass180.164 Da
  • Monoisotopic mass180.064728 Da
  • ChemSpider ID729214

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 2-(hydroxymethyl)-5-methyl- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, 2-(hydroxymethyl)-5-methyl-
2-(Hydroxymethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
2-(Hydroxymethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
2-(Hydroxyméthyl)-5-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
2-(Hydroxymethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
63870-38-2 [RN]
(1,2,4)Triazolo(1,5-a)pyrimidin-7(1H)-one, 2-(hydroxymethyl)-5-methyl-
[1,2,4]Triazolo[1,5-a]pyrimidine-2-methanol, 7-hydroxy-5-methyl- [ACD/Index Name]
1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7(1H)-ONE,2-(HYDROXYMETHYL)-5-METHYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/37428001 [DBID]
BAS 00190646 [DBID]
ZINC00361046 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 312.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±6.0 kJ/mol
    Flash Point: 142.5±28.4 °C
    Index of Refraction: 1.769
    Molar Refractivity: 44.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.86
    ACD/LogD (pH 5.5): -2.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.15
    ACD/LogD (pH 7.4): -1.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.54
    Polar Surface Area: 77 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 73.0±7.0 dyne/cm
    Molar Volume: 106.8±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) =  -0.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  450.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
        Subcooled liquid VP: 5.91E-009 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):  7984
           log Kow used: -0.55 (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
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.04E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.326E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.55  (KowWin est)
      Log Kaw used:  -15.432  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.882
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8205
       Biowin2 (Non-Linear Model)     :   0.8275
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9610  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7172  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0203
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8417
     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):  7.88E-007 Pa (5.91E-009 mm Hg)
      Log Koa (Koawin est  ): 14.882
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.81 
           Octanol/air (Koa) model:  187 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.5459 E-12 cm3/molecule-sec
          Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.402 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): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  22.01
          Log Koc:  1.343 
    
     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: -0.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.693E+013  hours   (3.622E+012 days)
        Half-Life from Model Lake : 9.484E+014  hours   (3.952E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       4.06e-008       2.51         1000       
       Water     38.9            360          1000       
       Soil      61.1            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 580 hr
    
    
    
    
                        

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