ChemSpider 2D Image | Ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate | C10H12N6O4

Ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC10H12N6O4
  • Average mass280.240 Da
  • Monoisotopic mass280.092010 Da
  • ChemSpider ID608014

More details:






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

1-(4-Acétamido-1,2,5-oxadiazol-3-yl)-5-méthyl-1H-1,2,3-triazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-[4-(acetylamino)-1,2,5-oxadiazol-3-yl]-5-methyl-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
1-(4-Acetylamino-furazan-3-yl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid eth
1-(4-Acetylamino-furazan-3-yl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester
312508-11-5 [RN]
ethyl 1-[4-(acetylamino)(1,2,5-oxadiazol-3-yl)]-5-methyl-1,2,3-triazole-4-carb oxylate
ethyl 1-[4-(acetylamino)(1,2,5-oxadiazol-3-yl)]-5-methyl-1,2,3-triazole-4-carboxylate
ethyl 1-[4-(acetylamino)-1,2,5-oxadiazol-3-yl]-5-methyl-1{H}-1,2,3-triazole-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01578568 [DBID]
MLS000043570 [DBID]
SMR000020586 [DBID]
ZERO/001952 [DBID]
ZINC00074576 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 66.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.73
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.73
Polar Surface Area: 125 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 175.9±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  532.8
       log Kow used: 0.20 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.803E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -16.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0531
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4405
   Biowin6 (MITI Non-Linear Model):   0.1889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0649
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 16.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  4.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9997 E-12 cm3/molecule-sec
      Half-Life =     1.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.3
      Log Koc:  1.834 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.735E+014  hours   (1.973E+013 days)
    Half-Life from Model Lake : 5.165E+015  hours   (2.152E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.62e-010       42.8         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr




                    

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