ChemSpider 2D Image | Butyl 4-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate | C16H20N4O3S

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

  • Molecular FormulaC16H20N4O3S
  • Average mass348.420 Da
  • Monoisotopic mass348.125610 Da
  • ChemSpider ID574330

More details:

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

4-({2-[(4-Méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}amino)benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Butyl-4-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
327991-56-0 [RN]
benzoic acid, 4-[[[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl]amino]-, butyl ester
butyl 4-({[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
butyl 4-[2-(4-methyl-1,2,4-triazol-3-ylthio)acetylamino]benzoate
butyl 4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate
More...

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

MLS000037034 [DBID]
SMR000041239 [DBID]
ZINC02328387 [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: 1.615
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.29
    ACD/KOC (pH 5.5): 880.78
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.30
    ACD/KOC (pH 7.4): 880.88
    Polar Surface Area: 111 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 271.9±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-011  (Modified Grain method)
    Subcooled liquid VP: 8.18E-009 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):  21.18
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0744
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8135  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3855
   Biowin6 (MITI Non-Linear Model):   0.1367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4100
 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):  1.09E-006 Pa (8.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  3.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8257 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7805
      Log Koc:  3.892 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.532 (BCF = 34.06)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.107E+011  hours   (3.795E+010 days)
    Half-Life from Model Lake : 9.935E+012  hours   (4.14E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       3.39e-006       17.3         1000       
   Water     17.1            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.238           3.24e+003    0          
     Persistence Time: 771 hr

    Click to predict properties on the Chemicalize site


    Advertisement