ChemSpider 2D Image | N-(2-Methyl-5-nitrophenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide | C16H14N6O3S

N-(2-Methyl-5-nitrophenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide

  • Molecular FormulaC16H14N6O3S
  • Average mass370.386 Da
  • Monoisotopic mass370.084808 Da
  • ChemSpider ID2382001

More details:






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

Acetamide, N-(2-methyl-5-nitrophenyl)-2-[[5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Methyl-5-nitrophenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Methyl-5-nitrophenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Méthyl-5-nitrophényl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
332158-03-9 [RN]
N-(2-methyl-5-nitrophenyl)-2-(5-(3-pyridyl)(4H-1,2,4-triazol-3-ylthio))acetamide
N-(2-Methyl-5-nitro-phenyl)-2-(5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-(2-methyl-5-nitro-phenyl)-2-[[5-(3-pyridyl)-1H-1,2,4-triazol-3-yl]thio]acetamide
N-(2-methyl-5-nitrophenyl)-2-{[5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

BAS 01248509 [DBID]
ZINC04902549 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.77
ACD/KOC (pH 5.5): 354.61
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 17.77
ACD/KOC (pH 7.4): 244.51
Polar Surface Area: 155 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 90.0±5.0 dyne/cm
Molar Volume: 246.4±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  61.61
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1952.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.306E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -19.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3764
   Biowin2 (Non-Linear Model)     :   0.0419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8678  (months      )
   Biowin4 (Primary Survey Model) :   3.3231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3358
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3186
 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):  8.73E-010 Pa (6.55E-012 mm Hg)
  Log Koa (Koawin est  ): 20.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+003 
       Octanol/air (Koa) model:  2.02E+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 =   7.6726 E-12 cm3/molecule-sec
      Half-Life =     1.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.729 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    :  1.157E+005
      Log Koc:  5.063 

 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 = 0.642 (BCF = 4.387)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.913E+017  hours   (2.88E+016 days)
    Half-Life from Model Lake : 7.541E+018  hours   (3.142E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.61e-009       33.5         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr




                    

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