ChemSpider 2D Image | ethanone, 2-[[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]thio]-1-(1-pyrrolidinyl)- | C14H15N5O3S

ethanone, 2-[[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]thio]-1-(1-pyrrolidinyl)-

  • Molecular FormulaC14H15N5O3S
  • Average mass333.366 Da
  • Monoisotopic mass333.089569 Da
  • ChemSpider ID1240408

More details:

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

2-{[5-(4-Nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(4-Nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-{[5-(4-Nitrophényl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]thio]-1-(1-pyrrolidinyl)- [ACD/Index Name]
ethanone, 2-[[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]thio]-1-(1-pyrrolidinyl)-
2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
2-[5-(4-nitrophenyl)(4H-1,2,4-triazol-3-ylthio)]-1-pyrrolidinylethan-1-one
2-{[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
2-{[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethanone
3-(4-nitrophenyl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]-4H-1,2,4-triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3611/0153052 [DBID]
ZINC01426221 [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: 626.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.7±34.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 84.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.16
    ACD/KOC (pH 5.5): 254.59
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 11.09
    ACD/KOC (pH 7.4): 174.77
    Polar Surface Area: 133 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 85.5±5.0 dyne/cm
    Molar Volume: 223.6±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  161.6
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1242.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -15.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4939
   Biowin2 (Non-Linear Model)     :   0.1762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2387  (months      )
   Biowin4 (Primary Survey Model) :   3.4638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1794
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7816
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 17.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  2.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8250 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.09E+004
      Log Koc:  4.851 

 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 = 0.466 (BCF = 2.926)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+014  hours   (5.8E+012 days)
    Half-Life from Model Lake : 1.518E+015  hours   (6.327E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       7.19e-008       8.91         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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