ChemSpider 2D Image | 3-(4-Benzyl-1-piperazinyl)-N-(3,4-dimethylphenyl)propanamide | C22H29N3O

3-(4-Benzyl-1-piperazinyl)-N-(3,4-dimethylphenyl)propanamide

  • Molecular FormulaC22H29N3O
  • Average mass351.485 Da
  • Monoisotopic mass351.231049 Da
  • ChemSpider ID1124192

More details:

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

1-Piperazinepropanamide, N-(3,4-dimethylphenyl)-4-(phenylmethyl)- [ACD/Index Name]
3-(4-Benzyl-1-piperazinyl)-N-(3,4-dimethylphenyl)propanamid [German] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperazinyl)-N-(3,4-dimethylphenyl)propanamide [ACD/IUPAC Name]
3-(4-Benzyl-1-pipérazinyl)-N-(3,4-diméthylphényl)propanamide [French] [ACD/IUPAC Name]
3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)propanamide
3-(4-Benzyl-piperazin-1-yl)-N-(3,4-dimethyl-phenyl)-propionamide
519005-01-7 [RN]
AC1LQ1Q9
AGN-PC-0K3XWC
AKOS000551248
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03087074 [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: 536.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.5±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 5.21
    ACD/KOC (pH 5.5): 42.55
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 117.72
    ACD/KOC (pH 7.4): 961.89
    Polar Surface Area: 36 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 314.5±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-011  (Modified Grain method)
    Subcooled liquid VP: 9.28E-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):  11.58
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.952E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6173
   Biowin2 (Non-Linear Model)     :   0.3135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1059
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6057
 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):  1.24E-006 Pa (9.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42 
       Octanol/air (Koa) model:  7.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.0128 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.280 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.732E+004
      Log Koc:  4.988 

 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 = 1.752 (BCF = 56.46)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.463E+012  hours   (3.943E+011 days)
    Half-Life from Model Lake : 1.032E+014  hours   (4.301E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       3.19e-008       0.976        1000       
   Water     5.86            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 6.97e+003 hr

    Click to predict properties on the Chemicalize site


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