ChemSpider 2D Image | 2-(Ethylsulfanyl)-1-methyl-5-[(E)-(phenylhydrazono)methyl]-1H-imidazole | C13H16N4S

2-(Ethylsulfanyl)-1-methyl-5-[(E)-(phenylhydrazono)methyl]-1H-imidazole

  • Molecular FormulaC13H16N4S
  • Average mass260.358 Da
  • Monoisotopic mass260.109558 Da
  • ChemSpider ID7855840

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Imidazole-5-carboxaldehyde, 2-(ethylthio)-1-methyl-, 2-phenylhydrazone [ACD/Index Name]
2-(Ethylsulfanyl)-1-methyl-5-[(E)-(phenylhydrazono)methyl]-1H-imidazol [German] [ACD/IUPAC Name]
2-(Ethylsulfanyl)-1-methyl-5-[(E)-(phenylhydrazono)methyl]-1H-imidazole [ACD/IUPAC Name]
2-(Éthylsulfanyl)-1-méthyl-5-[(E)-(phénylhydrazono)méthyl]-1H-imidazole [French] [ACD/IUPAC Name]
2-(ethylsulfanyl)-1-methyl-1H-imidazole-5-carbaldehyde N-phenylhydrazone
2-(ethylsulfanyl)-1-methyl-5-[(1E)-(2-phenylhydrazin-1-ylidene)methyl]-1H-imidazole
477845-50-4 [RN]
MFCD02082541 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 450.8±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.4±30.4 °C
    Index of Refraction: 1.617
    Molar Refractivity: 77.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.17
    ACD/KOC (pH 5.5): 1252.61
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 152.32
    ACD/KOC (pH 7.4): 1270.58
    Polar Surface Area: 68 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 222.6±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  23.59
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -8.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7517
   Biowin2 (Non-Linear Model)     :   0.7523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3816
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.0714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6409 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3675
      Log Koc:  3.565 

 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 = 1.954 (BCF = 89.94)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.986E+006  hours   (1.661E+005 days)
    Half-Life from Model Lake : 4.349E+007  hours   (1.812E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0026          2.45         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.763           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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