ChemSpider 2D Image | Ethyl 3-({[(4-ethyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate | C23H27N5O3S

Ethyl 3-({[(4-ethyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate

  • Molecular FormulaC23H27N5O3S
  • Average mass453.557 Da
  • Monoisotopic mass453.183472 Da
  • ChemSpider ID559463

More details:

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

3-({2-[(4-Éthyl-5-{[(4-méthylphényl)amino]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
Benzoic acid, 3-[[2-[[4-ethyl-5-[[(4-methylphenyl)amino]methyl]-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-({[(4-ethyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-3-({[(4-ethyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
Ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

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

ASN 04011358 [DBID]
MLS000032055 [DBID]
SMR000002807 [DBID]
ZINC00905060 [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: 1.627
Molar Refractivity: 127.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 561.16
ACD/KOC (pH 5.5): 3226.21
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 564.34
ACD/KOC (pH 7.4): 3244.49
Polar Surface Area: 123 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 359.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  0.5501
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -17.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7369
   Biowin2 (Non-Linear Model)     :   0.8817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0731  (months      )
   Biowin4 (Primary Survey Model) :   3.4508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1240
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0615
 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):  9.81E-010 Pa (7.36E-012 mm Hg)
  Log Koa (Koawin est  ): 21.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+003 
       Octanol/air (Koa) model:  9.4E+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 =  72.2478 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.777 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    :  6.932E+005
      Log Koc:  5.841 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.963  days   
  Kb Half-Life at pH 7:       2.107  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.375 (BCF = 237.1)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+016  hours   (8.313E+014 days)
    Half-Life from Model Lake : 2.176E+017  hours   (9.068E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       6.96e-008       3.55         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

Click to predict properties on the Chemicalize site


Advertisement