ChemSpider 2D Image | N-{4-[4-Methyl-5-({2-[(4-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]phenyl}benzamide | C24H20N6O4S

N-{4-[4-Methyl-5-({2-[(4-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]phenyl}benzamide

  • Molecular FormulaC24H20N6O4S
  • Average mass488.518 Da
  • Monoisotopic mass488.126678 Da
  • ChemSpider ID2397252

More details:

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

Benzamide, N-[4-[4-methyl-5-[[2-[(4-nitrophenyl)amino]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]phenyl]- [ACD/Index Name]
N-{4-[4-Methyl-5-({2-[(4-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]phenyl}benzamid [German] [ACD/IUPAC Name]
N-{4-[4-Methyl-5-({2-[(4-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]phenyl}benzamide [ACD/IUPAC Name]
N-{4-[4-Méthyl-5-({2-[(4-nitrophényl)amino]-2-oxoéthyl}sulfanyl)-4H-1,2,4-triazol-3-yl]phényl}benzamide [French] [ACD/IUPAC Name]
493022-83-6 [RN]
AC1MJXZW
AGN-PC-0KPTEF
AKOS000658168
MCULE-8590740186
MolPort-001-987-246
More...

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

AG-690/40700784 [DBID]
BAS 03018657 [DBID]

    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: 1.698
    Molar Refractivity: 134.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.51
    ACD/KOC (pH 5.5): 2951.79
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.52
    ACD/KOC (pH 7.4): 2951.85
    Polar Surface Area: 160 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 61.6±7.0 dyne/cm
    Molar Volume: 347.6±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  782.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-019  (Modified Grain method)
    Subcooled liquid VP: 9.87E-016 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):  0.08913
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -18.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7583
   Biowin2 (Non-Linear Model)     :   0.6780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8636  (months      )
   Biowin4 (Primary Survey Model) :   3.4503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5189
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5897
 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):  1.32E-013 Pa (9.87E-016 mm Hg)
  Log Koa (Koawin est  ): 22.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+007 
       Octanol/air (Koa) model:  1.1E+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 =  17.8995 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.171 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    :  1.55E+006
      Log Koc:  6.190 

 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 = 2.535 (BCF = 343.1)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.493E+017  hours   (6.219E+015 days)
    Half-Life from Model Lake : 1.628E+018  hours   (6.784E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000109        14.3         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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