ChemSpider 2D Image | Methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-1H-1,2,3-triazole-4-carboxylate | C8H10N6O4

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

  • Molecular FormulaC8H10N6O4
  • Average mass254.203 Da
  • Monoisotopic mass254.076355 Da
  • ChemSpider ID472529

More details:

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

1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(méthoxyméthyl)-1H-1,2,3-triazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-, methyl ester [ACD/Index Name]
Methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Methyl-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
1-(4-Amino-furazan-3-yl)-5-methoxymethyl-1H-[1,2,3]triazole-4-carboxylic acid methyl ester
1,2,3-1H-Triazole-4-carboxylic acid, 1-(4-amino-3-furazanyl)-5-methoxymethyl-, methyl ester
methyl 1-(4-amino(1,2,5-oxadiazol-3-yl))-5-(methoxymethyl)-1,2,3-triazole-4-ca rboxylate
methyl 1-(4-amino(1,2,5-oxadiazol-3-yl))-5-(methoxymethyl)-1,2,3-triazole-4-carboxylate

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

A1195/0055043 [DBID]
ChemDiv2_000690 [DBID]
ZINC01079252 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 487.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.5±31.5 °C
Index of Refraction: 1.711
Molar Refractivity: 57.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.33
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.33
Polar Surface Area: 131 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 70.1±7.0 dyne/cm
Molar Volume: 145.9±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-007  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  9272
       log Kow used: -1.09 (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 :   5.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -15.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2196
   Biowin2 (Non-Linear Model)     :   0.1349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0885
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3064
 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):  0.0013 Pa (9.72E-006 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0772 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8446 E-12 cm3/molecule-sec
      Half-Life =     0.986 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.655E+014  hours   (6.896E+012 days)
    Half-Life from Model Lake : 1.806E+015  hours   (7.523E+013 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       8.74e-011       23.7         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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