ChemSpider 2D Image | 3-[(2E)-2-(4-Butoxybenzylidene)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazino]-N-tert-butylpropanamide | C25H32N4O4S

3-[(2E)-2-(4-Butoxybenzylidene)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazino]-N-tert-butylpropanamide

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID7929930
  • Double-bond stereo - Double-bond stereo


More details:






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

3-[(2E)-2-(4-Butoxybenzyliden)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazino]-N-(2-methyl-2-propanyl)propanamid [German] [ACD/IUPAC Name]
3-[(2E)-2-(4-Butoxybenzylidene)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazino]-N-(2-methyl-2-propanyl)propanamide [ACD/IUPAC Name]
3-[(2E)-2-(4-Butoxybenzylidene)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazino]-N-tert-butylpropanamide
3-[(2E)-2-(4-Butoxybenzylidène)-1-(1,1-dioxydo-1,2-benzothiazol-3-yl)hydrazino]-N-(2-méthyl-2-propanyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-[(2E)-2-[(4-butoxyphenyl)methylene]-1-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazinyl]-N-(1,1-dimethylethyl)- [ACD/Index Name]
3-[(2E)-2-(4-butoxybenzylidene)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazinyl]-N-tert-butylpropanamide
3-[[(E)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
3-[N'-(4-Butoxy-benzylidene)-N-(1,1-dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-hydrazino]-N-tert-butyl-propionamide
442569-32-6 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 135.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 356.58
    ACD/KOC (pH 5.5): 2335.84
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 356.58
    ACD/KOC (pH 7.4): 2335.84
    Polar Surface Area: 109 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 400.0±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) =  3.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  652.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  283.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.25E-015  (Modified Grain method)
        Subcooled liquid VP: 3.11E-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):  0.9563
           log Kow used: 3.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0065349 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.93E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.834E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.48  (KowWin est)
      Log Kaw used:  -13.548  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.028
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7834
       Biowin2 (Non-Linear Model)     :   0.7662
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1021  (months      )
       Biowin4 (Primary Survey Model) :   3.5467  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0354
       Biowin6 (MITI Non-Linear Model):   0.0045
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1244
     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):  4.15E-010 Pa (3.11E-012 mm Hg)
      Log Koa (Koawin est  ): 17.028
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.23E+003 
           Octanol/air (Koa) model:  2.62E+004 
       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 =  81.8202 E-12 cm3/molecule-sec
          Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.569 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    :  2.821E+006
          Log Koc:  6.450 
    
     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 = 1.980 (BCF = 95.58)
           log Kow used: 3.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.86E+012  hours   (7.749E+010 days)
        Half-Life from Model Lake : 2.029E+013  hours   (8.454E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.58  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.40  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       0.00191         3.14         1000       
       Water     9.35            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.765           1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

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