ChemSpider 2D Image | N-(4-Chlorophenyl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide | C18H17ClN4OS

N-(4-Chlorophenyl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

  • Molecular FormulaC18H17ClN4OS
  • Average mass372.872 Da
  • Monoisotopic mass372.081146 Da
  • ChemSpider ID862161

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

Acetamide, N-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]
N-(4-Chlorophenyl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-[(4-éthyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
485333-95-7 [RN]
AC1LKRD1
AC1Q30NR
AGN-PC-0JZ4MR
AKOS000674222
MolPort-001-849-824
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40754080 [DBID]
BAS 02325386 [DBID]
ZINC00650411 [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: 1.660
    Molar Refractivity: 104.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 771.23
    ACD/KOC (pH 5.5): 4057.36
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 771.25
    ACD/KOC (pH 7.4): 4057.44
    Polar Surface Area: 85 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 281.9±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-012  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  1.432
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.908E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7258
   Biowin2 (Non-Linear Model)     :   0.5471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1364  (months      )
   Biowin4 (Primary Survey Model) :   3.3547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0912
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8023
 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):  7.95E-008 Pa (5.96E-010 mm Hg)
  Log Koa (Koawin est  ): 16.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.8 
       Octanol/air (Koa) model:  1.23E+004 
   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 =  13.6778 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.384 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    :  3.204E+005
      Log Koc:  5.506 

 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 = 2.453 (BCF = 283.8)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+011  hours   (7.838E+009 days)
    Half-Life from Model Lake : 2.052E+012  hours   (8.551E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       6.73e-005       18.8         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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