ChemSpider 2D Image | (5E)-2-(Methylsulfanyl)-5-[4-(1H-1,2,4-triazol-1-yl)benzylidene]-1,5-dihydro-4H-imidazol-4-one | C13H11N5OS

(5E)-2-(Methylsulfanyl)-5-[4-(1H-1,2,4-triazol-1-yl)benzylidene]-1,5-dihydro-4H-imidazol-4-one

  • Molecular FormulaC13H11N5OS
  • Average mass285.324 Da
  • Monoisotopic mass285.068420 Da
  • ChemSpider ID4646466

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-(Methylsulfanyl)-5-[4-(1H-1,2,4-triazol-1-yl)benzyliden]-1,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
(5E)-2-(Methylsulfanyl)-5-[4-(1H-1,2,4-triazol-1-yl)benzylidene]-1,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
(5E)-2-(Méthylsulfanyl)-5-[4-(1H-1,2,4-triazol-1-yl)benzylidène]-1,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
4H-Imidazol-4-one, 1,5-dihydro-2-(methylthio)-5-[[4-(1H-1,2,4-triazol-1-yl)phenyl]methylene]-, (5E)- [ACD/Index Name]
(4E)-2-(methylsulfanyl)-4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methylidene}-4,5-dihydro-1H-imidazol-5-one
2-(METHYLSULFANYL)-5-((E)-(4-(1H-1,2,4-TRIAZOL-1-YL)PHENYL)METHYLIDENE)-3,5-DIHYDRO-4H-IMIDAZOL-4-ONE
2-(methylsulfanyl)-5-{(E)-[4-(1H-1,2,4-triazol-1-yl)phenyl]methylidene}-3,5-dihydro-4H-imidazol-4-one
860649-09-8 [RN]
MFCD05974929 [MDL number]

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

ZINC04038375 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 508.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.4±32.9 °C
    Index of Refraction: 1.740
    Molar Refractivity: 79.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.96
    ACD/KOC (pH 5.5): 124.83
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.96
    ACD/KOC (pH 7.4): 124.89
    Polar Surface Area: 97 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 196.9±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-009 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):  1490
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -15.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6117
   Biowin2 (Non-Linear Model)     :   0.2606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0808
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1104
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  1.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2944 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.662E+005
      Log Koc:  5.564 

 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 = 0.202 (BCF = 1.594)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.699E+014  hours   (7.08E+012 days)
    Half-Life from Model Lake : 1.854E+015  hours   (7.724E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.09e-008       2.4          1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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