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Search term: MF = 'C_{24}H_{21}ClN_{4}O_{3}S'
ChemSpider 2D Image | N-(4-Chlorophenyl)-2-({5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C24H21ClN4O3S

N-(4-Chlorophenyl)-2-({5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

  • Molecular FormulaC24H21ClN4O3S
  • Average mass480.966 Da
  • Monoisotopic mass480.102295 Da
  • ChemSpider ID1017127

More details:

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

332912-62-6 [RN]
Acetamide, N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(4-Chlorophenyl)-2-({5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-({5-[(4-méthoxyphénoxy)méthyl]-4-phényl-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-({5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
AC1LNQO4
AGN-PC-0K20AT
AKOS000580262
MCULE-2925981338
MFCD02738569
More...

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

AG-690/40750141 [DBID]
BAS 01842654 [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: 1.648
    Molar Refractivity: 131.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.42
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8910.04
    ACD/KOC (pH 5.5): 23383.67
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8909.88
    ACD/KOC (pH 7.4): 23383.26
    Polar Surface Area: 104 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 362.7±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-015  (Modified Grain method)
    Subcooled liquid VP: 1.33E-012 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):  0.05886
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.613E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -18.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9382
   Biowin2 (Non-Linear Model)     :   0.9589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7812  (months      )
   Biowin4 (Primary Survey Model) :   3.3530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0945
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8614
 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):  1.77E-010 Pa (1.33E-012 mm Hg)
  Log Koa (Koawin est  ): 23.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+004 
       Octanol/air (Koa) model:  1.8E+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 =  37.7047 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.404 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    :  2.087E+006
      Log Koc:  6.319 

 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 = 3.093 (BCF = 1239)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.521E+017  hours   (1.884E+016 days)
    Half-Life from Model Lake : 4.932E+018  hours   (2.055E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       1.62e-008       6.81         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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