ChemSpider 2D Image | 4-Oxo-N-phenyl-4-{(2E)-2-[1-(2-thienyl)ethylidene]hydrazino}butanamide | C16H17N3O2S

4-Oxo-N-phenyl-4-{(2E)-2-[1-(2-thienyl)ethylidene]hydrazino}butanamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID4710224
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Oxo-N-phenyl-4-{(2E)-2-[1-(2-thienyl)ethyliden]hydrazino}butanamid [German] [ACD/IUPAC Name]
4-Oxo-N-phenyl-4-{(2E)-2-[1-(2-thienyl)ethylidene]hydrazino}butanamide [ACD/IUPAC Name]
4-Oxo-N-phényl-4-{(2E)-2-[1-(2-thiényl)éthylidène]hydrazino}butanamide [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-(phenylamino)-, 2-[(1E)-1-(2-thienyl)ethylidene]hydrazide [ACD/Index Name]
349476-22-8 [RN]
4-oxo-N-phenyl-4-[2-(1-thien-2-ylethylidene)hydrazino]butanamide
4-oxo-N-phenyl-4-{(2E)-2-[1-(thiophen-2-yl)ethylidene]hydrazinyl}butanamide
4-oxo-N-phenyl-4-{2-[(E)-1-(2-thienyl)ethylidene]hydrazino}butanamide
butanoic acid, 4-oxo-4-(phenylamino)-, [(1E)-1-(2-thienyl)ethylidene]hydrazide
butanoic acid, 4-oxo-4-(phenylamino)-, [1-(2-thienyl)ethylidene]hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40613751 [DBID]

    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: 1.619
    Molar Refractivity: 89.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 23.98
    ACD/KOC (pH 5.5): 338.27
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 23.98
    ACD/KOC (pH 7.4): 338.27
    Polar Surface Area: 99 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 255.5±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) =  2.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  552.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.64E-012  (Modified Grain method)
        Subcooled liquid VP: 1.29E-009 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):  57.98
           log Kow used: 2.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  153.24 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.07E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.753E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.62  (KowWin est)
      Log Kaw used:  -10.901  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.521
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9356
       Biowin2 (Non-Linear Model)     :   0.9535
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4700  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6030  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0655
       Biowin6 (MITI Non-Linear Model):   0.0208
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3046
     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):  1.72E-007 Pa (1.29E-009 mm Hg)
      Log Koa (Koawin est  ): 13.521
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  17.4 
           Octanol/air (Koa) model:  8.15 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  44.5435 E-12 cm3/molecule-sec
          Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.881 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7685
          Log Koc:  3.886 
    
     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 = 1.316 (BCF = 20.68)
           log Kow used: 2.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.387E+009  hours   (1.411E+008 days)
        Half-Life from Model Lake : 3.695E+010  hours   (1.539E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.49  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.38  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       0.00266         5.76         1000       
       Water     15.1            900          1000       
       Soil      84.8            1.8e+003     1000       
       Sediment  0.155           8.1e+003     0          
         Persistence Time: 1.68e+003 hr
    
    
    
    
                        

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