ChemSpider 2D Image | 3-{[3-(Methylsulfanyl)-1H-1,2,4-triazol-5-yl]amino}-2-cyclohexen-1-one | C9H12N4OS

3-{[3-(Methylsulfanyl)-1H-1,2,4-triazol-5-yl]amino}-2-cyclohexen-1-one

  • Molecular FormulaC9H12N4OS
  • Average mass224.283 Da
  • Monoisotopic mass224.073181 Da
  • ChemSpider ID580796

More details:

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

2-Cyclohexen-1-one, 3-[[3-(methylthio)-1H-1,2,4-triazol-5-yl]amino]- [ACD/Index Name]
3-{[3-(Methylsulfanyl)-1H-1,2,4-triazol-5-yl]amino}-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-{[3-(Methylsulfanyl)-1H-1,2,4-triazol-5-yl]amino}-2-cyclohexen-1-one [ACD/IUPAC Name]
3-{[3-(Méthylsulfanyl)-1H-1,2,4-triazol-5-yl]amino}-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-(5-Methylsulfanyl-2H-[1,2,4]triazol-3-ylamino)-cyclohex-2-enone
3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]cyclohex-2-en-1-one
3-[(3-methylthio-1H-1,2,4-triazol-5-yl)amino]cyclohex-2-en-1-one
3-{[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]amino}cyclohex-2-en-1-one
3-{[3-(methylthio)-1H-1,2,4-triazol-5-yl]amino}cyclohex-2-en-1-one
777867-64-8 [RN]

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

BAS 12290620 [DBID]
MLS000084048 [DBID]
SMR000048722 [DBID]
ZINC04282483 [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: 453.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.1±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 58.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.56
    ACD/KOC (pH 5.5): 133.57
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.58
    ACD/KOC (pH 7.4): 133.96
    Polar Surface Area: 96 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 71.5±5.0 dyne/cm
    Molar Volume: 163.3±5.0 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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-007  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  1289
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0421e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -12.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4139
   Biowin2 (Non-Linear Model)     :   0.0734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0707
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3468
 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):  0.000625 Pa (4.69E-006 mm Hg)
  Log Koa (Koawin est  ): 13.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5776 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.3
      Log Koc:  2.343 

 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 = 0.566 (BCF = 3.679)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.731E+010  hours   (1.555E+009 days)
    Half-Life from Model Lake :  4.07E+011  hours   (1.696E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.15e-007       3.94         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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