ChemSpider 2D Image | MFCD02328178 | C17H14N4OS2

MFCD02328178

  • Molecular FormulaC17H14N4OS2
  • Average mass354.449 Da
  • Monoisotopic mass354.060913 Da
  • ChemSpider ID851402

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

Acetamide, N-(3-methylphenyl)-2-(1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)- [ACD/Index Name]
MFCD02328178
N-(3-METHYLPHENYL)-2-((1,2,4)TRIAZOLO(3,4-B)(1,3)BENZOTHIAZOL-3-YLTHIO)ACETAMIDE
N-(3-Methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-(3-Méthylphényl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)-N-(3-methylphenyl)acetamide
2-(benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylthio)-N-(m-tolyl)acetamide
314260-55-4 [RN]
AC1LJZ6Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15031018 [DBID]
ZINC00628132 [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: 1.763
    Molar Refractivity: 100.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 238.88
    ACD/KOC (pH 5.5): 1753.49
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 238.89
    ACD/KOC (pH 7.4): 1753.54
    Polar Surface Area: 113 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 62.6±7.0 dyne/cm
    Molar Volume: 242.5±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-012  (Modified Grain method)
    Subcooled liquid VP: 6.77E-010 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):  0.4703
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.005E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -16.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8436
   Biowin2 (Non-Linear Model)     :   0.7763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0591
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8410
 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):  9.03E-008 Pa (6.77E-010 mm Hg)
  Log Koa (Koawin est  ): 20.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.2 
       Octanol/air (Koa) model:  4.69E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0949 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.812E+005
      Log Koc:  5.258 

 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 = 1.989 (BCF = 97.58)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+015  hours   (1.16E+014 days)
    Half-Life from Model Lake : 3.037E+016  hours   (1.265E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       6.24e-009       5.45         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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