ChemSpider 2D Image | N-[4-(4-Methyl-1-piperazinyl)phenyl]-3-propoxybenzamide | C21H27N3O2

N-[4-(4-Methyl-1-piperazinyl)phenyl]-3-propoxybenzamide

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID1662293

More details:

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

Benzamide, N-[4-(4-methyl-1-piperazinyl)phenyl]-3-propoxy- [ACD/Index Name]
N-[4-(4-Methyl-1-piperazinyl)phenyl]-3-propoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(4-Methyl-1-piperazinyl)phenyl]-3-propoxybenzamide [ACD/IUPAC Name]
N-[4-(4-Méthyl-1-pipérazinyl)phényl]-3-propoxybenzamide [French] [ACD/IUPAC Name]
689746-73-4 [RN]
AC1M41HW
AGN-PC-0KDMDM
AKOS000467509
AP-970/43012616
MCULE-4743671471
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 461.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.6±28.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 10.45
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 54.24
    ACD/KOC (pH 7.4): 458.73
    Polar Surface Area: 45 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 308.6±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-011  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  5.76
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -13.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5108
   Biowin2 (Non-Linear Model)     :   0.1799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7961  (months      )
   Biowin4 (Primary Survey Model) :   3.0443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0571
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0541
 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):  1.21E-006 Pa (9.04E-009 mm Hg)
  Log Koa (Koawin est  ): 17.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  3.46E+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 = 206.1745 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   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    :  1.287E+004
      Log Koc:  4.110 

 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 = 2.015 (BCF = 103.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+012  hours   (7.8E+010 days)
    Half-Life from Model Lake : 2.042E+013  hours   (8.509E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       4.08e-007       1.25         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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