ChemSpider 2D Image | 2,5-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C7H8N4O

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

  • Molecular FormulaC7H8N4O
  • Average mass164.165 Da
  • Monoisotopic mass164.069809 Da
  • ChemSpider ID1155593

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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, 2,5-dimethyl- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, 2,5-dimethyl-
2,5-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
2,5-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
2,5-Diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
2,5-dimethyl[1,2,4]triazolo[1,5-{a}]pyrimidin-7(4{H})-one
2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
2,5-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/005162 [DBID]
ZINC01235094 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 250.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 105.0±22.6 °C
Index of Refraction: 1.729
Molar Refractivity: 43.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.24
Polar Surface Area: 57 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 108.6±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  1.09e+004
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0289e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -10.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1422
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  0.000749 Pa (5.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.004 
       Octanol/air (Koa) model:  0.198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.126 
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5523 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 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): 0.184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  376.6
      Log Koc:  2.576 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.037E+009  hours   (1.265E+008 days)
    Half-Life from Model Lake : 3.313E+010  hours   (1.381E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.6e-006        2.62         1000       
   Water     35.3            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

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