ChemSpider 2D Image | 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,3-triazol-4-yl]ethanone | C6H6N6O2

1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,3-triazol-4-yl]ethanone

  • Molecular FormulaC6H6N6O2
  • Average mass194.151 Da
  • Monoisotopic mass194.055222 Da
  • ChemSpider ID467647

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

1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,3-triazol-4-yl]ethanone
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-4-yl]ethan-1-one
1-[1-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-4-yl]ethanon [German] [ACD/IUPAC Name]
1-[1-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-4-yl]ethanone [ACD/IUPAC Name]
1-[1-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-4-yl]éthanone [French] [ACD/IUPAC Name]
447409-41-8 [RN]
Ethanone, 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-4-yl]- [ACD/Index Name]
[447409-41-8] [RN]
1-(1-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-4-yl)ethanone
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02933923 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 467.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±26.5 °C
Index of Refraction: 1.847
Molar Refractivity: 45.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.88
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.88
Polar Surface Area: 113 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 91.7±7.0 dyne/cm
Molar Volume: 101.5±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) =  -1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-006  (Modified Grain method)
    Subcooled liquid VP: 8.32E-005 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):  1.71e+004
       log Kow used: -1.02 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.275E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.02  (KowWin est)
  Log Kaw used:  -14.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4282
   Biowin2 (Non-Linear Model)     :   0.1083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1032
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0086
 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):  0.0111 Pa (8.32E-005 mm Hg)
  Log Koa (Koawin est  ): 13.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  4.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00967 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1932 E-12 cm3/molecule-sec
      Half-Life =     2.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.36
      Log Koc:  1.186 

 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: -1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.633E+012  hours   (2.764E+011 days)
    Half-Life from Model Lake : 7.235E+013  hours   (3.015E+012 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       1.74e-009       61.2         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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