ChemSpider 2D Image | 6-Nitro[1,2,4]triazolo[1,5-a]pyridin-2-amine | C6H5N5O2

6-Nitro[1,2,4]triazolo[1,5-a]pyridin-2-amine

  • Molecular FormulaC6H5N5O2
  • Average mass179.136 Da
  • Monoisotopic mass179.044327 Da
  • ChemSpider ID10563012

More details:






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

[1,2,4]Triazolo[1,5-a]pyridin-2-amine, 6-nitro- [ACD/Index Name]
31040-15-0 [RN]
6-Nitro[1,2,4]triazolo[1,5-a]pyridin-2-amin [German] [ACD/IUPAC Name]
6-Nitro[1,2,4]triazolo[1,5-a]pyridin-2-amine [ACD/IUPAC Name]
6-Nitro[1,2,4]triazolo[1,5-a]pyridin-2-amine [French] [ACD/IUPAC Name]
6-Nitro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
2-amino-2-(2,4-dimethoxyphenyl)acetic acid
2-amino-6-nitro-[1,2,4]triazolo[1,5-a]pyridine
6-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-ylamine
MFCD17014844 [MDL number]

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11570]
    • Safety:

      20/21/22 Novochemy [NC-11570]
      20/21/36/37/39 Novochemy [NC-11570]
      GHS07; GHS09 Novochemy [NC-11570]
      H332; H403 Novochemy [NC-11570]
      P332+P313; P305+P351+P338 Novochemy [NC-11570]
      Warning Novochemy [NC-11570]
      Xn Novochemy [NC-11570]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.865
Molar Refractivity: 42.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.23
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.48
Polar Surface Area: 102 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 105.3±7.0 dyne/cm
Molar Volume: 94.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  2869
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0264e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.934E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1235
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1414
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0579
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 13.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  5.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9938 E-12 cm3/molecule-sec
      Half-Life =    10.762 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1861
      Log Koc:  3.270 

 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 = 0.109 (BCF = 1.286)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.122E+010  hours   (2.551E+009 days)
    Half-Life from Model Lake : 6.679E+011  hours   (2.783E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       1.65e-007       258          1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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