ChemSpider 2D Image | acetamide, N-(3-chloro-4-methylphenyl)-2-[(4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio]- | C13H13ClN4O2S

acetamide, N-(3-chloro-4-methylphenyl)-2-[(4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio]-

  • Molecular FormulaC13H13ClN4O2S
  • Average mass324.786 Da
  • Monoisotopic mass324.044769 Da
  • ChemSpider ID1170190

More details:

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

Acetamide, N-(3-chloro-4-methylphenyl)-2-[(2,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio]- [ACD/Index Name]
acetamide, N-(3-chloro-4-methylphenyl)-2-[(4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio]-
N-(3-Chlor-4-methylphenyl)-2-[(6-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-2-[(6-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-2-[(6-méthyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
360765-49-7 [RN]
N-(3-chloro-4-methylphenyl)-2-((6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamide
N-(3-Chloro-4-methyl-phenyl)-2-(6-methyl-5-oxo-4,5-dihydro-[1,2,4]triazin-3-ylsulfanyl)-acetamide
N-(3-chloro-4-methylphenyl)-2-[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)sulfanyl]acetamide
N-(3-chloro-4-methylphenyl)-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamide

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

ZINC01281498 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 83.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.59
    ACD/KOC (pH 5.5): 279.23
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 5.16
    ACD/KOC (pH 7.4): 77.48
    Polar Surface Area: 108 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 220.4±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-015  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  400
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4053.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.357E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -12.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6753
   Biowin2 (Non-Linear Model)     :   0.4133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1458  (months      )
   Biowin4 (Primary Survey Model) :   3.3507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0054
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8457
 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):  5.47E-010 Pa (4.1E-012 mm Hg)
  Log Koa (Koawin est  ): 13.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+003 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5376 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 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 = 0.509 (BCF = 3.23)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.25E+010  hours   (2.187E+009 days)
    Half-Life from Model Lake : 5.727E+011  hours   (2.386E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.049           3.15         1000       
   Water     35.2            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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