ChemSpider 2D Image | 2,5-Dimethyl-6-nitro[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C7H7N5O3

2,5-Dimethyl-6-nitro[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one

  • Molecular FormulaC7H7N5O3
  • Average mass209.162 Da
  • Monoisotopic mass209.054886 Da
  • ChemSpider ID1176789

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 2,5-dimethyl-6-nitro- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, 2,5-dimethyl-6-nitro-
2,5-Dimethyl-6-nitro[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
2,5-Dimethyl-6-nitro[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
2,5-Diméthyl-6-nitro[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
2,5-dimethyl-6-nitro[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
2,5-Dimethyl-6-nitro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
2,5-dimethyl-6-nitro-4,8-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-one
MFCD00781859

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

BAS 00458760 [DBID]
ZERO/008341 [DBID]
ZINC01304608 [DBID]
ZINC03109221 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 300.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 135.4±28.7 °C
Index of Refraction: 1.804
Molar Refractivity: 49.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.55
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.61
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.61
Polar Surface Area: 103 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 83.1±7.0 dyne/cm
Molar Volume: 114.1±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-009  (Modified Grain method)
    Subcooled liquid VP: 2.52E-007 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):  1843
       log Kow used: 1.10 (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 :   3.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.197E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -13.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6480
   Biowin2 (Non-Linear Model)     :   0.5096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2823
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  3.36E-005 Pa (2.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0893 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0533 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113750 E-17 cm3/molecule-sec
      Half-Life =    10.075 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  452.6
      Log Koc:  2.656 

 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 = 0.146 (BCF = 1.4)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.723E+012  hours   (1.134E+011 days)
    Half-Life from Model Lake :  2.97E+013  hours   (1.238E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.19e-008       3.42         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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