ChemSpider 2D Image | Ethyl 4-[({[5-(4-chlorobenzyl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate | C24H22ClN5O3S

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

  • Molecular FormulaC24H22ClN5O3S
  • Average mass495.981 Da
  • Monoisotopic mass495.113190 Da
  • ChemSpider ID18437366

More details:

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

4-[(2-{[5-(4-Chlorobenzyl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({[5-(4-chlorobenzyl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({[5-(4-chlorbenzyl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoat [German] [ACD/IUPAC Name]
886929-93-7 [RN]
ethyl 4-(2-((5-(4-chlorobenzyl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
ethyl 4-[2-({5-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

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: 1.666
Molar Refractivity: 135.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8879.63
ACD/KOC (pH 5.5): 23326.56
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8879.43
ACD/KOC (pH 7.4): 23326.05
Polar Surface Area: 116 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 364.2±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-016  (Modified Grain method)
    Subcooled liquid VP: 7.67E-013 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):  0.04786
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -22.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7680
   Biowin2 (Non-Linear Model)     :   0.7855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9077  (months      )
   Biowin4 (Primary Survey Model) :   3.3327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1447
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2568
 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):  1.02E-010 Pa (7.67E-013 mm Hg)
  Log Koa (Koawin est  ): 27.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+004 
       Octanol/air (Koa) model:  6.38E+014 
   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 = 123.8445 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.274E+006
      Log Koc:  6.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.088 (BCF = 1223)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+021  hours   (6.948E+019 days)
    Half-Life from Model Lake : 1.819E+022  hours   (7.579E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       7.93e-012       2.07         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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