ChemSpider 2D Image | 2-Methyl-2-propanyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate | C10H14N6O3

2-Methyl-2-propanyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC10H14N6O3
  • Average mass266.257 Da
  • Monoisotopic mass266.112732 Da
  • ChemSpider ID602633

More details:

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

1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-méthyl-1H-1,2,3-triazole-4-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
{tert}-butyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1{H}-1,2,3-triazole-4-carboxylate
1-(4-Amino-furazan-3-yl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid tert-butyl ester
311321-42-3 [RN]
AC1LESJ1
AGN-PC-0JV09W
CTK7G0621
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/36870061 [DBID]
ZERO/001917 [DBID]
ZINC00062815 [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: 446.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.6±26.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 65.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.97
    ACD/KOC (pH 5.5): 56.46
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.97
    ACD/KOC (pH 7.4): 56.46
    Polar Surface Area: 122 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 175.2±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-007  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  2469
       log Kow used: 1.04 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -13.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4320
   Biowin2 (Non-Linear Model)     :   0.5632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2164
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2146
 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):  0.00133 Pa (9.97E-006 mm Hg)
  Log Koa (Koawin est  ): 14.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  58.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0754 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7378 E-12 cm3/molecule-sec
      Half-Life =     2.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.1
      Log Koc:  2.248 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.103 (BCF = 1.267)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.455E+011  hours   (3.523E+010 days)
    Half-Life from Model Lake : 9.223E+012  hours   (3.843E+011 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       1.6e-008        54.2         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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