ChemSpider 2D Image | acetamide, N-(2,4-dimethylphenyl)-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]- | C14H16N4O2S

acetamide, N-(2,4-dimethylphenyl)-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]-

  • Molecular FormulaC14H16N4O2S
  • Average mass304.367 Da
  • Monoisotopic mass304.099396 Da
  • ChemSpider ID751292

More details:

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

Acetamide, 2-[(2,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio]-N-(2,4-dimethylphenyl)- [ACD/Index Name]
acetamide, 2-[(4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio]-N-(2,4-dimethylphenyl)-
acetamide, N-(2,4-dimethylphenyl)-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]-
N-(2,4-Dimethylphenyl)-2-[(6-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-2-[(6-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-2-[(6-méthyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamide
459850-45-4 [RN]
N-(2,4-dimethylphenyl)-2-((6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamide
N-(2,4-dimethylphenyl)-2-(6-methyl-5-oxo(4H-1,2,4-triazin-3-ylthio))acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04374287 [DBID]
ZINC04248984 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.656
    Molar Refractivity: 83.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.83
    ACD/KOC (pH 5.5): 136.39
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 1.95
    ACD/KOC (pH 7.4): 38.88
    Polar Surface Area: 108 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 226.3±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-014  (Modified Grain method)
    Subcooled liquid VP: 6.31E-012 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):  1935
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5574.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.090E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -11.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9221
   Biowin2 (Non-Linear Model)     :   0.9264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0907
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8152
 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):  8.41E-010 Pa (6.31E-012 mm Hg)
  Log Koa (Koawin est  ): 12.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+003 
       Octanol/air (Koa) model:  1.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6249 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.595E+004
      Log Koc:  4.203 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.416E+010  hours   (1.423E+009 days)
    Half-Life from Model Lake : 3.727E+011  hours   (1.553E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0673          2.86         1000       
   Water     43.9            900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 860 hr

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