ChemSpider 2D Image | Methyl 4-({[(4-methyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate | C25H24N4O4S

Methyl 4-({[(4-methyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate

  • Molecular FormulaC25H24N4O4S
  • Average mass476.547 Da
  • Monoisotopic mass476.151825 Da
  • ChemSpider ID1654416

More details:

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

4-({2-[(4-Méthyl-5-{[(1-méthyl-2-naphtyl)oxy]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[[4-methyl-5-[[(1-methyl-2-naphthalenyl)oxy]methyl]-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[(4-methyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-({[(4-methyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
4-{2-[4-Methyl-5-(1-methyl-naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid methyl ester
708291-18-3 [RN]
methyl 4-({[(4-methyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
methyl 4-({[(4-methyl-5-{[(1-methylnaphthalen-2-yl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
methyl 4-(2-((4-methyl-5-(((1-methylnaphthalen-2-yl)oxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
methyl 4-[[2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

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

ZINC02860653 [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: 1.646
    Molar Refractivity: 132.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3600.52
    ACD/KOC (pH 5.5): 12224.62
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3600.60
    ACD/KOC (pH 7.4): 12224.90
    Polar Surface Area: 121 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 364.9±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-016  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  0.06138
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.284E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -16.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0916
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0991  (months      )
   Biowin4 (Primary Survey Model) :   3.6032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0782
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8485
 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):  9.61E-011 Pa (7.21E-013 mm Hg)
  Log Koa (Koawin est  ): 21.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+004 
       Octanol/air (Koa) model:  1.98E+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 = 135.0877 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 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    :  6.815E+005
      Log Koc:  5.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.102 (BCF = 1265)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.841E+015  hours   (2.017E+014 days)
    Half-Life from Model Lake : 5.281E+016  hours   (2.201E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       2.83e-006       1.9          1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

    Click to predict properties on the Chemicalize site


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