ChemSpider 2D Image | (2Z)-3-Methyl-2-(2-triazen-1-ylidene)-2,3-dihydro-1H-imidazole-4-carboxamide | C5H8N6O

(2Z)-3-Methyl-2-(2-triazen-1-ylidene)-2,3-dihydro-1H-imidazole-4-carboxamide

  • Molecular FormulaC5H8N6O
  • Average mass168.157 Da
  • Monoisotopic mass168.075958 Da
  • ChemSpider ID19888069

More details:

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

(2Z)-3-Methyl-2-(2-triazen-1-yliden)-2,3-dihydro-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
(2Z)-3-Methyl-2-(2-triazen-1-ylidene)-2,3-dihydro-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
(2Z)-3-Méthyl-2-(2-triazén-1-ylidène)-2,3-dihydro-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Imidazole-5-carboxamide, 1-methyl-2-[(1E)-1-triazen-1-yl]- [ACD/Index Name]
3-methyl-(triazen-1-yl)imidazole-4-carboxamide

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

Density: 1.7±0.1 g/cm3
Boiling Point: 495.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.3±26.5 °C
Index of Refraction: 1.754
Molar Refractivity: 40.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.59
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.69
Polar Surface Area: 112 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 81.3±7.0 dyne/cm
Molar Volume: 99.4±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-007  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  5265
       log Kow used: -0.27 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.565E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -13.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8776
   Biowin2 (Non-Linear Model)     :   0.9648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3471
   Biowin6 (MITI Non-Linear Model):   0.2136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0932
 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):  0.000741 Pa (5.56E-006 mm Hg)
  Log Koa (Koawin est  ): 13.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00405 
       Octanol/air (Koa) model:  4.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1492 E-12 cm3/molecule-sec
      Half-Life =     1.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.186 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+012  hours   (4.652E+010 days)
    Half-Life from Model Lake : 1.218E+013  hours   (5.075E+011 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       1.9e-008        31.5         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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