ChemSpider 2D Image | 4-chloro-N-[1-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide | C12H13ClN4OS

4-chloro-N-[1-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

  • Molecular FormulaC12H13ClN4OS
  • Average mass296.776 Da
  • Monoisotopic mass296.049866 Da
  • ChemSpider ID2409731

More details:

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

4-Chlor-N-[1-(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamid [German] [ACD/IUPAC Name]
4-chloro-N-[1-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
4-Chloro-N-[1-(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide [ACD/IUPAC Name]
4-Chloro-N-[1-(4-méthyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[1-(4,5-dihydro-4-methyl-5-thioxo-1H-1,2,4-triazol-3-yl)ethyl]- [ACD/Index Name]
Benzamide, 4-chloro-N-[1-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-
4-chloro-N-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
4-Chloro-N-[1-(5-mercapto-4-methyl-4H-[1,2,4]triazol-3-yl)-ethyl]-benzamide
737774-48-0 [RN]
MFCD04127995

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

BAS 08864945 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 78.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.25
    ACD/KOC (pH 5.5): 157.56
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.04
    ACD/KOC (pH 7.4): 153.55
    Polar Surface Area: 89 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 207.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 2.45E-009 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):  39.51
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -11.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8441
   Biowin2 (Non-Linear Model)     :   0.8967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2283  (months      )
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0717
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4087
 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):  3.27E-007 Pa (2.45E-009 mm Hg)
  Log Koa (Koawin est  ): 14.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18 
       Octanol/air (Koa) model:  89.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.9659 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.4
      Log Koc:  2.729 

 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 = 1.564 (BCF = 36.66)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.73E+010  hours   (7.209E+008 days)
    Half-Life from Model Lake : 1.887E+011  hours   (7.864E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.000167        1.75         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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