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

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

  • Molecular FormulaC24H29N5O4S
  • Average mass483.583 Da
  • Monoisotopic mass483.194031 Da
  • ChemSpider ID881486

More details:






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

Benzamide, 3,4-dimethoxy-N-[[4-methyl-5-[[2-oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
N-[(5-{[2-(Mesitylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[(5-{[2-(Mesitylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-[(5-{[2-(Mésitylamino)-2-oxoéthyl]sulfanyl}-4-méthyl-4H-1,2,4-triazol-3-yl)méthyl]-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
3,4-dimethoxy-N-[[4-methyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
3,4-dimethoxy-N-{[4-methyl-5-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
3,4-dimethoxy-N-{[4-methyl-5-({2-oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
723297-25-4 [RN]
AC1LKO6U
AGN-PC-0JZHUS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-698/42116804 [DBID]
ZINC00687453 [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: 1.618
Molar Refractivity: 132.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.42
ACD/KOC (pH 5.5): 949.53
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.50
ACD/KOC (pH 7.4): 950.23
Polar Surface Area: 133 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 379.5±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-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):  10.36
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -17.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3655
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6813  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0776
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7562
 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  ): 20.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+005 
       Octanol/air (Koa) model:  2.65E+007 
   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 =  52.2008 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.459 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    :  1.129E+005
      Log Koc:  5.053 

 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 = 1.053 (BCF = 11.31)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.98E+016  hours   (1.242E+015 days)
    Half-Life from Model Lake : 3.251E+017  hours   (1.355E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       8.03e-006       4.92         1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 3.88e+003 hr




                    

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