ChemSpider 2D Image | N-(3,5-Dimethylphenyl)-3-(4-methyl-1-piperazinyl)propanamide | C16H25N3O

N-(3,5-Dimethylphenyl)-3-(4-methyl-1-piperazinyl)propanamide

  • Molecular FormulaC16H25N3O
  • Average mass275.389 Da
  • Monoisotopic mass275.199768 Da
  • ChemSpider ID647436

More details:

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

1-Piperazinepropanamide, N-(3,5-dimethylphenyl)-4-methyl- [ACD/Index Name]
N-(3,5-Dimethylphenyl)-3-(4-methyl-1-piperazinyl)propanamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylphenyl)-3-(4-methyl-1-piperazinyl)propanamide [ACD/IUPAC Name]
N-(3,5-Diméthylphényl)-3-(4-méthyl-1-pipérazinyl)propanamide [French] [ACD/IUPAC Name]
441745-63-7 [RN]
AC1LERC3
AGN-PC-0JVQL0
AKOS000550985
MCULE-2779145509
MolPort-001-522-556
More...

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

BAS 03087025 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 447.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.7±28.7 °C
    Index of Refraction: 1.562
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.30
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 3.21
    ACD/KOC (pH 7.4): 60.20
    Polar Surface Area: 36 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 256.2±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  933.9
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45861 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5254
   Biowin2 (Non-Linear Model)     :   0.1821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8771  (months      )
   Biowin4 (Primary Survey Model) :   2.9428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1355
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4190
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 14.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.6321 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.050 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2262
      Log Koc:  3.355 

 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 = 0.437 (BCF = 2.734)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.747E+011  hours   (2.811E+010 days)
    Half-Life from Model Lake : 7.361E+012  hours   (3.067E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.54e-008       0.868        1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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