ChemSpider 2D Image | [1,2,4]triazolo[1,5-a]pyrimidin-5-ol, 7-amino-2-methyl- | C6H7N5O

[1,2,4]triazolo[1,5-a]pyrimidin-5-ol, 7-amino-2-methyl-

  • Molecular FormulaC6H7N5O
  • Average mass165.153 Da
  • Monoisotopic mass165.065063 Da
  • ChemSpider ID1502817

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-amino-2-methyl- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-5-ol, 7-amino-2-methyl-
7-Amino-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5(1H)-on [German] [ACD/IUPAC Name]
7-Amino-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5(1H)-one [ACD/IUPAC Name]
7-Amino-2-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-5(1H)-one [French] [ACD/IUPAC Name]
5899-94-5 [RN]
7-Amino-2-methyl[1,2,4]triazolo-[1,5-a]pyrimidin-5(4H)-one
7-Amino-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one
7-amino-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
7-Amino-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 274.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 119.6±28.2 °C
Index of Refraction: 1.865
Molar Refractivity: 40.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.28
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.30
Polar Surface Area: 83 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 86.6±7.0 dyne/cm
Molar Volume: 90.2±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) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  1e+006
       log Kow used: -1.80 (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:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8227
   Biowin2 (Non-Linear Model)     :   0.8549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8586  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1123
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8603
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 10.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.00889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1167 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1376
      Log Koc:  3.139 

 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: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.032E+010  hours   (2.93E+009 days)
    Half-Life from Model Lake : 7.671E+011  hours   (3.196E+010 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       3.57e-007       2.65         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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