ChemSpider 2D Image | 2-{2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzamide | C12H13N5O2S

2-{2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzamide

  • Molecular FormulaC12H13N5O2S
  • Average mass291.329 Da
  • Monoisotopic mass291.079010 Da
  • ChemSpider ID2410900

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

2-({[(5-Methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzamid [German] [ACD/IUPAC Name]
2-({[(5-Methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzamide [ACD/IUPAC Name]
2-({2-[(5-Méthyl-1H-1,2,4-triazol-3-yl)sulfanyl]acétyl}amino)benzamide [French] [ACD/IUPAC Name]
2-{2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzamide
Benzamide, 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]acetyl]amino]- [ACD/Index Name]
benzamide, 2-[[2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl]amino]-
2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzamide
2-({[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzamide
2-[2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzamide
2-[2-(5-methyl-4H-1,2,4-triazol-3-ylthio)acetylamino]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09869066 [DBID]
ZINC04517017 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 75.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 79.33
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 78.96
Polar Surface Area: 139 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 85.2±5.0 dyne/cm
Molar Volume: 199.9±5.0 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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-010 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):  4587
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.008E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -15.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0838
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0272
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 16.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  8.13E+003 
   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 =  19.0187 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.749 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    :  827.3
      Log Koc:  2.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.729E+014  hours   (1.554E+013 days)
    Half-Life from Model Lake : 4.068E+015  hours   (1.695E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.76e-007       13.5         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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