ChemSpider 2D Image | Ethyl (4Z)-4-(3,3-dimethyltriazanylidene)-2-phenyl-4H-imidazole-5-carboxylate | C14H17N5O2

Ethyl (4Z)-4-(3,3-dimethyltriazanylidene)-2-phenyl-4H-imidazole-5-carboxylate

  • Molecular FormulaC14H17N5O2
  • Average mass287.317 Da
  • Monoisotopic mass287.138214 Da
  • ChemSpider ID4530912

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(3,3-Diméthyltriazanylidène)-2-phényl-4H-imidazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Imidazole-5-carboxylic acid, 4-(3,3-dimethyltriazanylidene)-2-phenyl-, ethyl ester, (4Z)- [ACD/Index Name]
Ethyl (4Z)-4-(3,3-dimethyltriazanylidene)-2-phenyl-4H-imidazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-(4Z)-4-(3,3-dimethyltriazanyliden)-2-phenyl-4H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
1H-Imidazole-4-carboxylic acid, 5-(3,3-dimethyl-1-triazenyl)-2-phenyl-, ethyl ester
37126-45-7 [RN]
4-Carbethoxy-5-(3,3-dimethyl-1-triazeno)-2-phenylimidazole

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

BRL 51242 [DBID]
Brl-51242 [DBID]
NSC 166721 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 385.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.7±23.2 °C
Index of Refraction: 1.605
Molar Refractivity: 79.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 108.59
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.69
ACD/KOC (pH 7.4): 120.71
Polar Surface Area: 79 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 231.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-007  (Modified Grain method)
    Subcooled liquid VP: 8.39E-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):  63.8
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3223.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.997E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -10.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9130
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0802
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5362
 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):  0.00112 Pa (8.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  1.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0883 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4870 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.777E+004
      Log Koc:  4.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.426 (BCF = 26.66)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.483E+008  hours   (2.285E+007 days)
    Half-Life from Model Lake : 5.981E+009  hours   (2.492E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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-005        3.59         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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