ChemSpider 2D Image | N'-[(E)-(5-Ethyl-2-thienyl)methylene]-4-nitrobenzenesulfonohydrazide | C13H13N3O4S2

N'-[(E)-(5-Ethyl-2-thienyl)methylene]-4-nitrobenzenesulfonohydrazide

  • Molecular FormulaC13H13N3O4S2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267765

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonic acid, 4-nitro-, 2-[(1E)-(5-ethyl-2-thienyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(5-Ethyl-2-thienyl)methylen]-4-nitrobenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Ethyl-2-thienyl)methylene]-4-nitrobenzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Éthyl-2-thiényl)méthylène]-4-nitrobenzènesulfonohydrazide [French] [ACD/IUPAC Name]
[(1E)-2-(5-ethyl(2-thienyl))-1-azavinyl][(4-nitrophenyl)sulfonyl]amine
445246-84-4 [RN]
MFCD03234180
N'-[(1E)-(5-ethyl-2-thienyl)methylene]-4-nitrobenzenesulfonohydrazide
N'-[(E)-(5-ethylthiophen-2-yl)methylidene]-4-nitrobenzenesulfonohydrazide
N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-4-nitrobenzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41026229 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-010  (Modified Grain method)
    Subcooled liquid VP: 5.66E-008 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):  6.721
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.458E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3356
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2047  (months      )
   Biowin4 (Primary Survey Model) :   3.1812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5009
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1188
 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):  7.55E-006 Pa (5.66E-008 mm Hg)
  Log Koa (Koawin est  ): 11.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.0258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5900 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.287E+004
      Log Koc:  4.632 

 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 = 1.679 (BCF = 47.75)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.771E+006  hours   (1.571E+005 days)
    Half-Life from Model Lake : 4.114E+007  hours   (1.714E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0264          8.13         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.34            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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