ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-3-(4-phenyl-1-piperazinyl)propanamide | C26H29N3O2

N-[4-(Benzyloxy)phenyl]-3-(4-phenyl-1-piperazinyl)propanamide

  • Molecular FormulaC26H29N3O2
  • Average mass415.527 Da
  • Monoisotopic mass415.225983 Da
  • ChemSpider ID890083

More details:






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

1-Piperazinepropanamide, 4-phenyl-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-3-(4-phenyl-1-piperazinyl)propanamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-3-(4-phenyl-1-piperazinyl)propanamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-3-(4-phényl-1-pipérazinyl)propanamide [French] [ACD/IUPAC Name]
311316-09-3 [RN]
c26h29n3o2
N-(4-Benzyloxy-phenyl)-3-(4-phenyl-piperazin-1-yl)-propionamide
N-(4-phenylmethoxyphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
N-[4-(benzyloxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
N-[4-(phenylmethoxy)phenyl]-3-(4-phenylpiperazinyl)propanamide

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

A1204/0055466 [DBID]
MLS000555860 [DBID]
SMR000147377 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 640.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.9±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 124.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 160.55
ACD/KOC (pH 5.5): 725.57
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1205.78
ACD/KOC (pH 7.4): 5449.29
Polar Surface Area: 45 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 352.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  0.5191
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -15.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7374
   Biowin2 (Non-Linear Model)     :   0.7685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9645  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1348
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0386
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 19.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  9.08E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.8203 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.697 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.666E+005
      Log Koc:  5.885 

 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 = 2.613 (BCF = 410.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.042E+013  hours   (3.767E+012 days)
    Half-Life from Model Lake : 9.864E+014  hours   (4.11E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       2.71e-007       0.823        1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr




                    

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