ChemSpider 2D Image | 2-{[(4-Methyl-1-piperazinyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C16H24N4O2S

2-{[(4-Methyl-1-piperazinyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID1259080

More details:






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

1-Piperazineacetamide, N-[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-4-methyl- [ACD/Index Name]
2-{[(4-Methyl-1-piperazinyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[(4-Methyl-1-piperazinyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[(4-methylpiperazin-1-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{[2-(4-Méthyl-1-pipérazinyl)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-(2-(4-methylpiperazin-1-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(4-Methyl-piperazin-1-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
20886-97-9 [RN]

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

BAS 12259984 [DBID]
CBDivE_006983 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.5±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.33
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.12
    ACD/KOC (pH 7.4): 80.81
    Polar Surface Area: 107 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 262.1±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) =  0.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  569.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  245.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
        Subcooled liquid VP: 4.55E-010 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):  1489
           log Kow used: 0.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.3101e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.94E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.560E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.82  (KowWin est)
      Log Kaw used:  -15.615  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.435
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7065
       Biowin2 (Non-Linear Model)     :   0.5798
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6879  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0601  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1484
       Biowin6 (MITI Non-Linear Model):   0.0042
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.4666
     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):  6.07E-008 Pa (4.55E-010 mm Hg)
      Log Koa (Koawin est  ): 16.435
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  49.5 
           Octanol/air (Koa) model:  6.68E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 357.1154 E-12 cm3/molecule-sec
          Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.565 Min
       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    :  914.3
          Log Koc:  2.961 
    
     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: 0.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.808E+014  hours   (7.533E+012 days)
        Half-Life from Model Lake : 1.972E+015  hours   (8.218E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       1.59e-007       0.719        1000       
       Water     49.2            4.32e+003    1000       
       Soil      50.7            8.64e+003    1000       
       Sediment  0.104           3.89e+004    0          
         Persistence Time: 1.63e+003 hr
    
    
    
    
                        

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