ChemSpider 2D Image | N,N-Diethyl-3-(4-{[(5-nitro-2-furyl)methylene]amino}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzenesulfonamide | C17H18N6O5S2

N,N-Diethyl-3-(4-{[(5-nitro-2-furyl)methylene]amino}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzenesulfonamide

  • Molecular FormulaC17H18N6O5S2
  • Average mass450.492 Da
  • Monoisotopic mass450.078003 Da
  • ChemSpider ID1590845

More details:

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

Benzenesulfonamide, 3-[4,5-dihydro-4-[[(5-nitro-2-furanyl)methylene]amino]-5-thioxo-1H-1,2,4-triazol-3-yl]-N,N-diethyl- [ACD/Index Name]
N,N-Diethyl-3-(4-{[(5-nitro-2-furyl)methylen]amino}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
N,N-Diethyl-3-(4-{[(5-nitro-2-furyl)methylene]amino}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzenesulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-3-(4-{[(5-nitro-2-furyl)méthylène]amino}-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzènesulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 599.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.4±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 114.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.53
ACD/KOC (pH 5.5): 353.20
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 16.88
ACD/KOC (pH 7.4): 233.51
Polar Surface Area: 177 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 295.4±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-016  (Modified Grain method)
    Subcooled liquid VP: 7.84E-013 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):  0.5889
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.942E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2280
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0341  (months      )
   Biowin4 (Primary Survey Model) :   3.0894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6764
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0246
 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):  1.05E-010 Pa (7.84E-013 mm Hg)
  Log Koa (Koawin est  ): 15.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+004 
       Octanol/air (Koa) model:  1.41E+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 =  95.5741 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.613E+005
      Log Koc:  5.208 

 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 = 2.014 (BCF = 103.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.813E+010  hours   (3.672E+009 days)
    Half-Life from Model Lake : 9.614E+011  hours   (4.006E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0469          2.69         1000       
   Water     12.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  1.12            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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