ChemSpider 2D Image | 2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chloro-4,6-dimethylphenyl)acetamide | C20H20ClN5OS

2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chloro-4,6-dimethylphenyl)acetamide

  • Molecular FormulaC20H20ClN5OS
  • Average mass413.924 Da
  • Monoisotopic mass413.107697 Da
  • ChemSpider ID3746025

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

2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chlor-4,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chloro-4,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chloro-4,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chloro-4,6-dimethylphenyl)acetamide
Acetamide, N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(2-propen-1-yl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
760961-17-9 [RN]
AC1NC2NL
AC1Q2I4H
AGN-PC-0LD4XV
AKOS002190232
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05025968 [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: 1.652
    Molar Refractivity: 116.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 967.92
    ACD/KOC (pH 5.5): 4771.77
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 969.32
    ACD/KOC (pH 7.4): 4778.66
    Polar Surface Area: 98 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 317.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-013  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  4.362
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -15.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5330
   Biowin2 (Non-Linear Model)     :   0.0643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6598  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1704
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9777
 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):  7.53E-009 Pa (5.65E-011 mm Hg)
  Log Koa (Koawin est  ): 18.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  398 
       Octanol/air (Koa) model:  1.08E+006 
   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 =  38.6028 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.325 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.615E+006
      Log Koc:  6.208 

 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 = 1.788 (BCF = 61.43)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+014  hours   (5.235E+012 days)
    Half-Life from Model Lake : 1.371E+015  hours   (5.711E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       5.17e-007       5.15         1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.291           3.89e+004    0          
     Persistence Time: 7.09e+003 hr

    Click to predict properties on the Chemicalize site


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