ChemSpider 2D Image | Ethyl 4-{[({4-ethyl-5-[(2-isopropyl-5-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate | C26H32N4O4S

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

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID2231063

More details:

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

4-{[2-({4-Éthyl-5-[(2-isopropyl-5-méthylphénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[[4-ethyl-5-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[({4-ethyl-5-[(2-isopropyl-5-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[({4-ethyl-5-[(2-isopropyl-5-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
ethyl 4-{[({4-ethyl-5-[(2-isopropyl-5-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
ethyl 4-{2-[(4-ethyl-5-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-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: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 139.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12124.36
ACD/KOC (pH 5.5): 29151.93
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12124.64
ACD/KOC (pH 7.4): 29152.60
Polar Surface Area: 121 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 407.7±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-015  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  0.003818
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.391E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -15.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1367
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9799  (months      )
   Biowin4 (Primary Survey Model) :   3.5057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7507
 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):  3.24E-010 Pa (2.43E-012 mm Hg)
  Log Koa (Koawin est  ): 21.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+003 
       Octanol/air (Koa) model:  1.03E+009 
   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 =  88.0040 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.458 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    :  1.058E+006
      Log Koc:  6.025 

 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 = 4.074 (BCF = 1.186e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+014  hours   (5.865E+012 days)
    Half-Life from Model Lake : 1.535E+015  hours   (6.398E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       1.73e-005       2.92         1000       
   Water     1.99            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 5.52e+003 hr

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