ChemSpider 2D Image | MFCD01847278 | C11H10N4OS

MFCD01847278

  • Molecular FormulaC11H10N4OS
  • Average mass246.288 Da
  • Monoisotopic mass246.057526 Da
  • ChemSpider ID4493738

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-4-[[(1E)-phenylmethylene]amino]-3-thioxo- [ACD/Index Name]
1,2,4-triazin-5(4H)-one, 3-mercapto-6-methyl-4-[[(1E)-phenylmethylene]amino]-
4-[(E)-Benzylidenamino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
4-[(E)-Benzylideneamino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
4-[(E)-Benzylidèneamino]-6-méthyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
6-Methyl-4-{[(E)-phenylmethylene]amino}-3-sulfanyl-1,2,4-triazin-5(4H)-one
6-Methyl-4-{[(E)-phenylmethylene]amino}-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
MFCD01847278
1329018-07-6 [RN]
4-((1E)-2-phenyl-1-azavinyl)-6-methyl-3-thioxo-2H-1,2,4-triazin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SDCCGMLS-0064892.P001 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 362.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 173.3±23.2 °C
    Index of Refraction: 1.682
    Molar Refractivity: 69.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.91
    ACD/KOC (pH 5.5): 124.21
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.91
    ACD/KOC (pH 7.4): 124.21
    Polar Surface Area: 89 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 182.7±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-010  (Modified Grain method)
    Subcooled liquid VP: 3.17E-008 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):  42.8
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.506E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7584
   Biowin2 (Non-Linear Model)     :   0.7876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0112
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5306
 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):  4.23E-006 Pa (3.17E-008 mm Hg)
  Log Koa (Koawin est  ): 10.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.00401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0963 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1154
      Log Koc:  3.062 

 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 = 1.791 (BCF = 61.84)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.534E+005  hours   (1.472E+004 days)
    Half-Life from Model Lake : 3.855E+006  hours   (1.606E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0967          3.02         1000       
   Water     16.9            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.665           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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