ChemSpider 2D Image | 2-[4-(Ethylcarbamothioyl)-1-piperazinyl]-N-(4-methoxyphenyl)acetamide | C16H24N4O2S

2-[4-(Ethylcarbamothioyl)-1-piperazinyl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID1531309

More details:






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

1-Piperazineacetamide, 4-[(ethylamino)thioxomethyl]-N-(4-methoxyphenyl)- [ACD/Index Name]
2-[4-(Ethylcarbamothioyl)-1-piperazinyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(Ethylcarbamothioyl)-1-piperazinyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[4-(Éthylcarbamothioyl)-1-pipérazinyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Ethylthiocarbamoyl-piperazin-1-yl)-N-(4-methoxy-phenyl)-acetamide
2-[4-(ethylcarbamothioyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
2-{4-[(ethylamino)carbonothioyl]-1-piperazinyl}-N-(4-methoxyphenyl)acetamide
2-{4-[(ethylamino)carbonothioyl]piperazin-1-yl}-N-(4-methoxyphenyl)acetamide
708997-58-4 [RN]
AC1M0KI8
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    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: 1.610
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.07
    ACD/KOC (pH 5.5): 77.51
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.09
    ACD/KOC (pH 7.4): 77.94
    Polar Surface Area: 89 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 275.6±3.0 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) =  0.66
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  507.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
        Subcooled liquid VP: 1.78E-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):  2054
           log Kow used: 0.66 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2339 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.37E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.535E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.66  (KowWin est)
      Log Kaw used:  -14.584  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.244
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9343
       Biowin2 (Non-Linear Model)     :   0.9744
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0343  (months      )
       Biowin4 (Primary Survey Model) :   3.5623  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2863
       Biowin6 (MITI Non-Linear Model):   0.0686
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1654
     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):  2.37E-006 Pa (1.78E-008 mm Hg)
      Log Koa (Koawin est  ): 15.244
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.26 
           Octanol/air (Koa) model:  431 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.979 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 265.1830 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.041 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  287.2
          Log Koc:  2.458 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.66 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.686E+013  hours   (7.025E+011 days)
        Half-Life from Model Lake : 1.839E+014  hours   (7.663E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       5.09e-008       0.968        1000       
       Water     46.4            1.44e+003    1000       
       Soil      53.5            2.88e+003    1000       
       Sediment  0.0943          1.3e+004     0          
         Persistence Time: 1.23e+003 hr
    
    
    
    
                        

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