ChemSpider 2D Image | 2-{[4-Ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxy-2-nitrophenyl)acetamide | C18H18N6O4S

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

  • Molecular FormulaC18H18N6O4S
  • Average mass414.438 Da
  • Monoisotopic mass414.111023 Da
  • ChemSpider ID3125496

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

2-{[4-Ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxy-2-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxy-2-nitrophenyl)acetamide [ACD/IUPAC Name]
2-{[4-Éthyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-méthoxy-2-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(4-methoxy-2-nitrophenyl)- [ACD/Index Name]
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
2-[(4-ethyl-5-pyridin-4-yl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
2-[(4-ethyl-5-pyridin-4-yl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-nitro-4-(methyloxy)phenyl]acetamide
493013-46-0 [RN]
AC1MZNIR
AGN-PC-0L1W8A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40698226 [DBID]
ZINC08435636 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.684
    Molar Refractivity: 109.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.23
    ACD/KOC (pH 5.5): 557.87
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.23
    ACD/KOC (pH 7.4): 557.80
    Polar Surface Area: 153 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 60.2±7.0 dyne/cm
    Molar Volume: 288.2±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-014  (Modified Grain method)
    Subcooled liquid VP: 1.13E-011 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):  10.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  477.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -17.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4327
   Biowin2 (Non-Linear Model)     :   0.1107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7872  (months      )
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2629
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0980
 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):  1.51E-009 Pa (1.13E-011 mm Hg)
  Log Koa (Koawin est  ): 19.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+003 
       Octanol/air (Koa) model:  2.31E+007 
   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 =   9.4799 E-12 cm3/molecule-sec
      Half-Life =     1.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.539 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    :  1.658E+005
      Log Koc:  5.220 

 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 = 1.083 (BCF = 12.1)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.199E+016  hours   (9.163E+014 days)
    Half-Life from Model Lake : 2.399E+017  hours   (9.996E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       5.11e-008       27.1         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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