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Search term: MF = 'C_{15}H_{18}N_{2}O_{3}S_{2}'
ChemSpider 2D Image | N'-[(1E)-1-(5-Ethyl-2-thienyl)ethylidene]-4-methoxybenzenesulfonohydrazide | C15H18N2O3S2

N'-[(1E)-1-(5-Ethyl-2-thienyl)ethylidene]-4-methoxybenzenesulfonohydrazide

  • Molecular FormulaC15H18N2O3S2
  • Average mass338.445 Da
  • Monoisotopic mass338.075897 Da
  • ChemSpider ID7839507

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonic acid, 4-methoxy-, 2-[(1E)-1-(5-ethyl-2-thienyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1E)-1-(5-Ethyl-2-thienyl)ethyliden]-4-methoxybenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(5-Ethyl-2-thienyl)ethylidene]-4-methoxybenzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(5-Éthyl-2-thiényl)éthylidène]-4-méthoxybenzènesulfonohydrazide [French] [ACD/IUPAC Name]
[(1E)-2-(5-ethyl(2-thienyl))-1-azaprop-1-enyl][(4-methoxyphenyl)sulfonyl]amine
492441-53-9 [RN]
AIEKWNLSTMFWLZ-LFIBNONCSA-N
MFCD02244589
N'-[(1E)-1-(5-ethylthiophen-2-yl)ethylidene]-4-methoxybenzenesulfonohydrazide
N-[(E)-1-(5-ethylthiophen-2-yl)ethylideneamino]-4-methoxybenzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41026527 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 490.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 250.2±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 91.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 421.32
    ACD/KOC (pH 5.5): 2632.04
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 419.52
    ACD/KOC (pH 7.4): 2620.84
    Polar Surface Area: 104 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 265.2±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-009  (Modified Grain method)
    Subcooled liquid VP: 2.21E-007 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):  1.021
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -6.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7730
   Biowin2 (Non-Linear Model)     :   0.7366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1046
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0810
 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):  2.95E-005 Pa (2.21E-007 mm Hg)
  Log Koa (Koawin est  ): 11.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.0341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1044 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.375E+004
      Log Koc:  4.641 

 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 = 2.773 (BCF = 593.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+005  hours   (7874 days)
    Half-Life from Model Lake : 2.062E+006  hours   (8.59E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.106           7.31         1000       
   Water     12.1            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  9.25            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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