ChemSpider 2D Image | Ethyl (((5-(3,3-dimethyl-1-triazenyl)-1H-imidazol-4-yl)carbonyl)amino)acetate | C10H16N6O3

Ethyl (((5-(3,3-dimethyl-1-triazenyl)-1H-imidazol-4-yl)carbonyl)amino)acetate

  • Molecular FormulaC10H16N6O3
  • Average mass268.272 Da
  • Monoisotopic mass268.128387 Da
  • ChemSpider ID20135247
  • Double-bond stereo - Double-bond stereo


More details:






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

Ethyl (((5-(3,3-dimethyl-1-triazenyl)-1H-imidazol-4-yl)carbonyl)amino)acetate
Ethyl N-({4-[(1E)-3,3-dimethyl-1-triazen-1-yl]-1H-imidazol-5-yl}carbonyl)glycinate [ACD/IUPAC Name]
Ethyl-N-({4-[(1E)-3,3-dimethyl-1-triazen-1-yl]-1H-imidazol-5-yl}carbonyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-[[5-[(1E)-3,3-dimethyl-1-triazen-1-yl]-1H-imidazol-4-yl]carbonyl]-, ethyl ester [ACD/Index Name]
N-({4-[(1E)-3,3-Diméthyl-1-triazén-1-yl]-1H-imidazol-5-yl}carbonyl)glycinate d'éthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 67.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 37.98
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.83
Polar Surface Area: 112 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 198.0±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  9325
       log Kow used: 0.35 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.095E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0042
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8951  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4927
   Biowin6 (MITI Non-Linear Model):   0.2995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1579
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8832 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (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 :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.502E+013  hours   (1.876E+012 days)
    Half-Life from Model Lake : 4.912E+014  hours   (2.046E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.13e-008       10.7         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr




                    

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