ChemSpider 2D Image | Isopropyl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate | C25H30N4O4S

Isopropyl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate

  • Molecular FormulaC25H30N4O4S
  • Average mass482.595 Da
  • Monoisotopic mass482.198761 Da
  • ChemSpider ID1093319

More details:

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

3-{[2-({5-[(2,6-Diméthylphénoxy)méthyl]-4-éthyl-4H-1,2,4-triazol-3-yl}sulfanyl)acétyl]amino}benzoate d'isopropyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate [ACD/IUPAC Name]
Isopropyl-3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
694487-14-4 [RN]
isopropyl 3-(2-((5-((2,6-dimethylphenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
isopropyl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
propan-2-yl 3-[2-({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}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: 1.603
    Molar Refractivity: 134.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6760.02
    ACD/KOC (pH 5.5): 19189.51
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6760.18
    ACD/KOC (pH 7.4): 19189.97
    Polar Surface Area: 121 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 391.7±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-015  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  0.01233
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.842E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -15.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1434
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0109  (months      )
   Biowin4 (Primary Survey Model) :   3.5259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0761
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1534
 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):  6.57E-010 Pa (4.93E-012 mm Hg)
  Log Koa (Koawin est  ): 21.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E+003 
       Octanol/air (Koa) model:  4.42E+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 =  53.6214 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 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    :  5.476E+005
      Log Koc:  5.738 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     102.396  days   
  Kb Half-Life at pH 7:       2.803  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.696 (BCF = 4963)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+014  hours   (7.678E+012 days)
    Half-Life from Model Lake :  2.01E+015  hours   (8.376E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       7.31e-006       4.79         1000       
   Water     3.25            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

    Click to predict properties on the Chemicalize site


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