ChemSpider 2D Image | MFCD03222827 | C23H20ClN5O2S

MFCD03222827

  • Molecular FormulaC23H20ClN5O2S
  • Average mass465.955 Da
  • Monoisotopic mass465.102631 Da
  • ChemSpider ID1176007

More details:

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

2-{[4-(4-Chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[4-(4-Chlorophényl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-{[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide
2-{[4-(4-Chlorphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4-(4-chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2-ethoxyphenyl)- [ACD/Index Name]
MFCD03222827
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
2-[4-(4-chlorophenyl)-5-(4-pyridyl)(1,2,4-triazol-3-ylthio)]-N-(2-ethoxyphenyl)acetamide
613225-93-7 [RN]

    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: 1.671
    Molar Refractivity: 129.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3192.55
    ACD/KOC (pH 5.5): 11215.85
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3193.12
    ACD/KOC (pH 7.4): 11217.84
    Polar Surface Area: 107 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 344.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-016  (Modified Grain method)
    Subcooled liquid VP: 8.39E-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):  0.9187
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.719E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -20.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5308
   Biowin2 (Non-Linear Model)     :   0.0893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6364  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1817
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4877
 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):  1.12E-010 Pa (8.39E-013 mm Hg)
  Log Koa (Koawin est  ): 24.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  3.3E+011 
   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 =  24.6182 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.214 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    :  5.183E+006
      Log Koc:  6.715 

 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 = 2.103 (BCF = 126.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+019  hours   (6.641E+017 days)
    Half-Life from Model Lake : 1.739E+020  hours   (7.244E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       3.22e-010       10.4         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

    Click to predict properties on the Chemicalize site


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