ChemSpider 2D Image | N-{[4-Ethyl-5-({2-[(4-ethylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide | C24H29N5O4S

N-{[4-Ethyl-5-({2-[(4-ethylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

  • Molecular FormulaC24H29N5O4S
  • Average mass483.583 Da
  • Monoisotopic mass483.194031 Da
  • ChemSpider ID3530719

More details:






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

Benzamide, N-[[4-ethyl-5-[[2-[(4-ethylphenyl)amino]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxy- [ACD/Index Name]
N-{[4-Ethyl-5-({2-[(4-ethylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-{[4-Ethyl-5-({2-[(4-ethylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-{[4-Éthyl-5-({2-[(4-éthylphényl)amino]-2-oxoéthyl}sulfanyl)-4H-1,2,4-triazol-3-yl]méthyl}-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
723297-38-9 [RN]
JKBMGBRVQNCVCQ-UHFFFAOYSA-N
N-[(4-ethyl-5-{[2-(4-ethylanilino)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide
N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

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

AN-698/42117037 [DBID]
ZINC08400821 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.69
ACD/KOC (pH 5.5): 820.55
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.69
ACD/KOC (pH 7.4): 820.60
Polar Surface Area: 133 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 381.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-017  (Modified Grain method)
    Subcooled liquid VP: 4.22E-014 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):  1.418
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.962E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -17.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2561
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8310  (months      )
   Biowin4 (Primary Survey Model) :   3.6466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0362
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0071
 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):  5.63E-012 Pa (4.22E-014 mm Hg)
  Log Koa (Koawin est  ): 20.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+005 
       Octanol/air (Koa) model:  1.87E+008 
   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 =  50.8390 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.525 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    :  1.542E+005
      Log Koc:  5.188 

 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 = 1.832 (BCF = 67.94)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+016  hours   (8.57E+014 days)
    Half-Life from Model Lake : 2.244E+017  hours   (9.349E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.63e-005       5.05         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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