ChemSpider 2D Image | 2-{[4-Amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chlorophenyl)acetamide | C16H13Cl2N5OS

2-{[4-Amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chlorophenyl)acetamide

  • Molecular FormulaC16H13Cl2N5OS
  • Average mass394.278 Da
  • Monoisotopic mass393.021790 Da
  • ChemSpider ID3553594

More details:

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

2-{[4-Amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chlorophenyl)acetamide [ACD/IUPAC Name]
2-{[4-Amino-5-(2-chlorophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chlorophényl)acétamide [French] [ACD/IUPAC Name]
2-{[4-Amino-5-(2-chlorphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chlorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio]-N-(3-chlorophenyl)- [ACD/Index Name]
2-((4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-chlorophenyl)acetamide
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
2-[4-amino-5-(2-chlorophenyl)(1,2,4-triazol-3-ylthio)]-N-(3-chlorophenyl)acetamide
577768-47-9 [RN]

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

ZINC05047455 [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: 1.721
    Molar Refractivity: 101.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 507.32
    ACD/KOC (pH 5.5): 3006.37
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 507.32
    ACD/KOC (pH 7.4): 3006.35
    Polar Surface Area: 111 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 62.3±7.0 dyne/cm
    Molar Volume: 256.7±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.11E-011 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):  13.93
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.996E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -17.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4051
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8605  (months      )
   Biowin4 (Primary Survey Model) :   3.1536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2067
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2738
 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):  8.15E-009 Pa (6.11E-011 mm Hg)
  Log Koa (Koawin est  ): 19.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  1.69E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2874 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.396 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    :  2.741E+005
      Log Koc:  5.438 

 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 = 1.444 (BCF = 27.77)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.433E+015  hours   (2.264E+014 days)
    Half-Life from Model Lake : 5.926E+016  hours   (2.469E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       2.96e-008       16.8         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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