ChemSpider 2D Image | N,3-Dimethyl-N~2~-[(4-phenyl-1-piperazinyl)acetyl]valinamide | C19H30N4O2

N,3-Dimethyl-N2-[(4-phenyl-1-piperazinyl)acetyl]valinamide

  • Molecular FormulaC19H30N4O2
  • Average mass346.467 Da
  • Monoisotopic mass346.236877 Da
  • ChemSpider ID3031623

More details:






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

1-Piperazineacetamide, N-[2,2-dimethyl-1-[(methylamino)carbonyl]propyl]-4-phenyl- [ACD/Index Name]
N,3-Dimethyl-N2-[(4-phenyl-1-piperazinyl)acetyl]valinamid [German] [ACD/IUPAC Name]
N,3-Dimethyl-N2-[(4-phenyl-1-piperazinyl)acetyl]valinamide [ACD/IUPAC Name]
N,3-Diméthyl-N2-[2-(4-phényl-1-pipérazinyl)acétyl]valinamide [French] [ACD/IUPAC Name]
318949-38-1 [RN]
MFCD01316104 [MDL number]
N,3,3-TRIMETHYL-2-((2-(4-PHENYLPIPERAZINO)ACETYL)AMINO)BUTANAMIDE
N,3,3-trimethyl-2-[2-(4-phenylpiperazin-1-yl)acetamido]butanamide
N,3,3-trimethyl-2-{[2-(4-phenylpiperazino)acetyl]amino}butanamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 580.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.0±30.1 °C
    Index of Refraction: 1.534
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 3.24
    ACD/KOC (pH 5.5): 54.49
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.52
    ACD/KOC (pH 7.4): 210.22
    Polar Surface Area: 65 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 318.2±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) =  1.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  546.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.67E-012  (Modified Grain method)
        Subcooled liquid VP: 1.75E-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):  292.3
           log Kow used: 1.58 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.42E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.508E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.58  (KowWin est)
      Log Kaw used:  -12.654  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.234
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5365
       Biowin2 (Non-Linear Model)     :   0.2893
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6254  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0342  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0470
       Biowin6 (MITI Non-Linear Model):   0.0065
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.9808
     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):  2.33E-007 Pa (1.75E-009 mm Hg)
      Log Koa (Koawin est  ): 14.234
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  12.9 
           Octanol/air (Koa) model:  42.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 281.2025 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.386 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4296
          Log Koc:  3.633 
    
     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 = 0.515 (BCF = 3.273)
           log Kow used: 1.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.011E+011  hours   (8.378E+009 days)
        Half-Life from Model Lake : 2.194E+012  hours   (9.14E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.00  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  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       2.69e-005       0.913        1000       
       Water     35.2            4.32e+003    1000       
       Soil      64.7            8.64e+003    1000       
       Sediment  0.0968          3.89e+004    0          
         Persistence Time: 2.17e+003 hr
    
    
    
    
                        

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