ChemSpider 2D Image | N-(4-Nitrophenyl)-2-{[4-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C19H19N5O4S2

N-(4-Nitrophenyl)-2-{[4-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC19H19N5O4S2
  • Average mass445.515 Da
  • Monoisotopic mass445.087830 Da
  • ChemSpider ID12792523

More details:

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

Acetamide, N-(4-nitrophenyl)-2-[[4-[(tetrahydro-2-furanyl)methyl]-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(4-Nitrophenyl)-2-{[4-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Nitrophenyl)-2-{[4-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Nitrophényl)-2-{[4-(tétrahydro-2-furanylméthyl)-5-(2-thiényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(4-Nitrophenyl)-2-{[4-(tetrahydrofuran-2-ylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
888624-75-7 [RN]
MFCD04654768
N-(4-nitrophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(4-Nitro-phenyl)-2-[4-(tetrahydro-furan-2-ylmethyl)-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
N-(4-nitrophenyl)-2-{[4-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.746
    Molar Refractivity: 116.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 144.99
    ACD/KOC (pH 5.5): 1226.60
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 144.99
    ACD/KOC (pH 7.4): 1226.55
    Polar Surface Area: 168 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 70.2±7.0 dyne/cm
    Molar Volume: 287.3±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-015  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  0.3425
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -18.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0932
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9822  (months      )
   Biowin4 (Primary Survey Model) :   3.2923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4448
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1397
 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):  2.37E-010 Pa (1.78E-012 mm Hg)
  Log Koa (Koawin est  ): 21.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  2.09E+009 
   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 =  44.2415 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.901 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    :  7.958E+004
      Log Koc:  4.901 

 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 = 2.255 (BCF = 179.7)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.21E+016  hours   (2.587E+015 days)
    Half-Life from Model Lake : 6.775E+017  hours   (2.823E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       9.84e-008       5.8          1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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