ChemSpider 2D Image | 2-{[4-(3-Chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diphenylacetamide | C27H20ClN5OS

2-{[4-(3-Chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diphenylacetamide

  • Molecular FormulaC27H20ClN5OS
  • Average mass497.999 Da
  • Monoisotopic mass497.107697 Da
  • ChemSpider ID1375483

More details:

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

2-{[4-(3-Chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diphenylacetamide [ACD/IUPAC Name]
2-{[4-(3-Chlorophényl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diphénylacétamide [French] [ACD/IUPAC Name]
2-{[4-(3-Chlorphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diphenylacetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4-(3-chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-N,N-diphenyl- [ACD/Index Name]
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
351362-56-6 [RN]
AC1LWPK7
AGN-PC-0K8PHX
AKOS000590898
FNRYIMSEZLLACM-UHFFFAOYSA-N
More...

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

AG-690/40753867 [DBID]
BAS 02539045 [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: 779.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.4±3.0 kJ/mol
    Flash Point: 425.0±35.7 °C
    Index of Refraction: 1.684
    Molar Refractivity: 144.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7791.56
    ACD/KOC (pH 5.5): 21242.53
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7792.16
    ACD/KOC (pH 7.4): 21244.16
    Polar Surface Area: 89 Å2
    Polarizability: 57.3±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 381.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-016  (Modified Grain method)
    Subcooled liquid VP: 5.01E-013 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):  0.1272
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -18.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.1936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6677  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4728
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7484
 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):  6.68E-011 Pa (5.01E-013 mm Hg)
  Log Koa (Koawin est  ): 23.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E+004 
       Octanol/air (Koa) model:  2.96E+010 
   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 =  33.4226 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.840 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    :  1.522E+008
      Log Koc:  8.183 

 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 = 2.693 (BCF = 493.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+017  hours   (1.047E+016 days)
    Half-Life from Model Lake : 2.741E+018  hours   (1.142E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       3.31e-008       7.68         1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.48            3.89e+004    0          
     Persistence Time: 8.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement