ChemSpider 2D Image | 2,2-Dimethyl-N-[4-(4-methyl-1-piperazinyl)phenyl]propanamide | C16H25N3O

2,2-Dimethyl-N-[4-(4-methyl-1-piperazinyl)phenyl]propanamide

  • Molecular FormulaC16H25N3O
  • Average mass275.389 Da
  • Monoisotopic mass275.199768 Da
  • ChemSpider ID560061

More details:






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

2,2-Dimethyl-N-[4-(4-methyl-1-piperazinyl)phenyl]propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-[4-(4-methyl-1-piperazinyl)phenyl]propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-[4-(4-méthyl-1-pipérazinyl)phényl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
2,2-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
2,2-Dimethyl-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-propionamide
2,2-dimethyl-N-[4-(4-methylpiperazino)phenyl]propanamide
2,2-dimethyl-N-[4-(4-methylpiperazinyl)phenyl]propanamide
289686-55-1 [RN]
MFCD00172722 [MDL number]

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

BAS 06858299 [DBID]
MLS000075984 [DBID]
SMR000013972 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.0±27.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.99
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 6.41
    ACD/KOC (pH 7.4): 93.71
    Polar Surface Area: 36 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 255.4±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) =  2.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  422.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  176.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.15E-008  (Modified Grain method)
        Subcooled liquid VP: 2.3E-006 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):  214.5
           log Kow used: 2.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3594.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.66E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.039E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.22  (KowWin est)
      Log Kaw used:  -11.565  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.785
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2321
       Biowin2 (Non-Linear Model)     :   0.0124
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8146  (months      )
       Biowin4 (Primary Survey Model) :   2.9264  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0308
       Biowin6 (MITI Non-Linear Model):   0.0132
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.3958
     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):  0.000307 Pa (2.3E-006 mm Hg)
      Log Koa (Koawin est  ): 13.785
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00978 
           Octanol/air (Koa) model:  15 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.261 
           Mackay model           :  0.439 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 188.2576 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.682 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2459
          Log Koc:  3.391 
    
     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 = 1.013 (BCF = 10.3)
           log Kow used: 2.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.459E+010  hours   (6.079E+008 days)
        Half-Life from Model Lake : 1.592E+011  hours   (6.631E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.51  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.41  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       6.3e-007        1.36         1000       
       Water     18.8            1.44e+003    1000       
       Soil      81.1            2.88e+003    1000       
       Sediment  0.1             1.3e+004     0          
         Persistence Time: 2.11e+003 hr
    
    
    
    
                        

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