ChemSpider 2D Image | N-[4-(4-Ethyl-1-piperazinyl)phenyl]-3-propoxybenzamide | C22H29N3O2

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

  • Molecular FormulaC22H29N3O2
  • Average mass367.485 Da
  • Monoisotopic mass367.225983 Da
  • ChemSpider ID2964982

More details:

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

Benzamide, N-[4-(4-ethyl-1-piperazinyl)phenyl]-3-propoxy- [ACD/Index Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-3-propoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-3-propoxybenzamide [ACD/IUPAC Name]
N-[4-(4-Éthyl-1-pipérazinyl)phényl]-3-propoxybenzamide [French] [ACD/IUPAC Name]
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-propoxybenzamide
N-[4-(4-Ethyl-piperazin-1-yl)-phenyl]-3-propoxy-benzamide
N-[4-(4-ethylpiperazinyl)phenyl](3-propoxyphenyl)carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.3±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 14.03
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 83.27
ACD/KOC (pH 7.4): 618.34
Polar Surface Area: 45 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 326.2±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-011  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  1.802
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.372E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -13.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.1524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7651  (months      )
   Biowin4 (Primary Survey Model) :   3.0241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0648
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0282
 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):  6.09E-007 Pa (4.57E-009 mm Hg)
  Log Koa (Koawin est  ): 17.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92 
       Octanol/air (Koa) model:  8.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.7632 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.487E+004
      Log Koc:  4.396 

 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 = 2.393 (BCF = 247)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+012  hours   (5.996E+010 days)
    Half-Life from Model Lake :  1.57E+013  hours   (6.541E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.06e-006       1.2          1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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