ChemSpider 2D Image | 1-[(4-Phenyl-1-piperazinyl)acetyl]-4-piperidinecarboxamide | C18H26N4O2

1-[(4-Phenyl-1-piperazinyl)acetyl]-4-piperidinecarboxamide

  • Molecular FormulaC18H26N4O2
  • Average mass330.425 Da
  • Monoisotopic mass330.205566 Da
  • ChemSpider ID1429748

More details:

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

1-[(4-Phenyl-1-piperazinyl)acetyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(4-Phenyl-1-piperazinyl)acetyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-(4-phenyl-1-piperazinyl)acetyl]- [ACD/Index Name]
1-[(4-phenylpiperazin-1-yl)acetyl]piperidine-4-carboxamide
1-[2-(4-phenylpiperazin-1-yl)acetyl]piperidine-4-carboxamide
1-[2-(4-Phenyl-piperazin-1-yl)-acetyl]-piperidine-4-carboxylic acid amide
1-[2-(4-phenylpiperazinyl)acetyl]piperidine-4-carboxamide
4-piperidinecarboxamide, 1-[(4-phenyl-1-piperazinyl)acetyl]-
727389-81-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 583.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.0±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.82
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.66
    ACD/KOC (pH 7.4): 49.20
    Polar Surface Area: 70 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 276.0±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-011  (Modified Grain method)
    Subcooled liquid VP: 8.01E-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):  307.5
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.738E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -14.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7281
   Biowin2 (Non-Linear Model)     :   0.7412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8729  (months      )
   Biowin4 (Primary Survey Model) :   3.2108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0735
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6030
 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):  1.07E-006 Pa (8.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  89.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.3879 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.723 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3460
      Log Koc:  3.539 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+013  hours   (4.916E+011 days)
    Half-Life from Model Lake : 1.287E+014  hours   (5.363E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.69e-007       0.858        1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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