ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-3-(4-methyl-1-piperazinyl)propanamide | C21H27N3O2

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

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID499777

More details:

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

1-Piperazinepropanamide, 4-methyl-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-3-(4-methyl-1-piperazinyl)propanamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-3-(4-methyl-1-piperazinyl)propanamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-3-(4-méthyl-1-pipérazinyl)propanamide [French] [ACD/IUPAC Name]
3-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxyphenyl)propanamide
3-(4-methylpiperazinyl)-N-[4-(phenylmethoxy)phenyl]propanamide
311323-60-1 [RN]
N-(4-Benzyloxy-phenyl)-3-(4-methyl-piperazin-1-yl)-propionamide
N-[4-(benzyloxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide

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

A1268/0057994 [DBID]
BAS 01508127 [DBID]
EU-0051408 [DBID]
MLS000029202 [DBID]
SMR000010577 [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: 563.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.3±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.79
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 19.79
ACD/KOC (pH 7.4): 221.25
Polar Surface Area: 45 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 308.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-011  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  82.71
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1143.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -15.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.5701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8181  (months      )
   Biowin4 (Primary Survey Model) :   3.0492  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0092
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8592
 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):  1.2E-006 Pa (9.03E-009 mm Hg)
  Log Koa (Koawin est  ): 17.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  1.58E+005 
   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 = 232.5303 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  2.469E+004
      Log Koc:  4.393 

 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 = 0.971 (BCF = 9.359)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+014  hours   (8.146E+012 days)
    Half-Life from Model Lake : 2.133E+015  hours   (8.887E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       5.37e-009       1.1          1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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