ChemSpider 2D Image | 4-{[(4-Phenyl-1-piperazinyl)acetyl]amino}benzamide | C19H22N4O2

4-{[(4-Phenyl-1-piperazinyl)acetyl]amino}benzamide

  • Molecular FormulaC19H22N4O2
  • Average mass338.404 Da
  • Monoisotopic mass338.174286 Da
  • ChemSpider ID521790

More details:

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

1-Piperazineacetamide, N-[4-(aminocarbonyl)phenyl]-4-phenyl- [ACD/Index Name]
4-{[(4-Phenyl-1-piperazinyl)acetyl]amino}benzamid [German] [ACD/IUPAC Name]
4-{[(4-Phenyl-1-piperazinyl)acetyl]amino}benzamide [ACD/IUPAC Name]
4-{[(4-phenylpiperazin-1-yl)acetyl]amino}benzamide
4-{[2-(4-Phényl-1-pipérazinyl)acétyl]amino}benzamide [French] [ACD/IUPAC Name]
330556-95-1 [RN]
4-([(4-Phenyl-1-piperazinyl)acetyl]amino)benzamide
4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzamide
4-[2-(4-PHENYLPIPERAZIN-1-YL)ACETAMIDO]BENZAMIDE
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1694/0072265 [DBID]
BAS 01508551 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.7±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 37.92
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.49
ACD/KOC (pH 7.4): 145.55
Polar Surface Area: 79 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 270.0±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-013  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  732.1
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8360.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.093E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -14.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7243
   Biowin2 (Non-Linear Model)     :   0.7189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8553  (months      )
   Biowin4 (Primary Survey Model) :   3.1992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0088
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5441
 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):  2.63E-008 Pa (1.97E-010 mm Hg)
  Log Koa (Koawin est  ): 16.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  3.27E+003 
   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 = 275.1243 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.991 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    :  4524
      Log Koc:  3.656 

 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 = 0.199 (BCF = 1.582)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.974E+013  hours   (1.656E+012 days)
    Half-Life from Model Lake : 4.336E+014  hours   (1.807E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.12e-006       0.933        1000       
   Water     40.9            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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