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


  • 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]
(1,2,4)Triazolo(1,5-a)pyrimidin-7(1H)-one, 2-(hydroxymethyl)-5-methyl-
2-(Hydroxymethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol [ACD/IUPAC Name]
63870-38-2 [RN]

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:

 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


Click to predict properties on the Chemicalize site

Feedback Form