ChemSpider 2D Image | 1-(4-{3-[4-(4-Nitrophenyl)-1-piperazinyl]propoxy}benzyl)-4-piperidinecarboxylic acid | C26H34N4O5

1-(4-{3-[4-(4-Nitrophenyl)-1-piperazinyl]propoxy}benzyl)-4-piperidinecarboxylic acid

  • Molecular FormulaC26H34N4O5
  • Average mass482.572 Da
  • Monoisotopic mass482.252930 Da
  • ChemSpider ID2046991

More details:

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

1-(4-{3-[4-(4-Nitrophenyl)-1-piperazinyl]propoxy}benzyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(4-{3-[4-(4-Nitrophenyl)-1-piperazinyl]propoxy}benzyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[[4-[3-[4-(4-nitrophenyl)-1-piperazinyl]propoxy]phenyl]methyl]- [ACD/Index Name]
Acide 1-(4-{3-[4-(4-nitrophényl)-1-pipérazinyl]propoxy}benzyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-(4-{3-[4-(4-nitrophenyl)piperazino]propoxy}benzyl)-4-piperidinecarboxylic acid
1-[(4-{3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy}phenyl)methyl]piperidine-4-carboxylic acid
860649-30-5 [RN]
MFCD06496100 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 684.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.4±3.0 kJ/mol
    Flash Point: 367.6±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 132.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.61
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 1.69
    ACD/KOC (pH 7.4): 9.35
    Polar Surface Area: 102 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 385.7±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-017  (Modified Grain method)
    Subcooled liquid VP: 1.41E-013 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):  0.5556
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.686E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -18.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1984
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5052  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6418  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4607
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8512
 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):  1.88E-011 Pa (1.41E-013 mm Hg)
  Log Koa (Koawin est  ): 19.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+005 
       Octanol/air (Koa) model:  1.49E+007 
   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 = 276.5655 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.846 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    :  7.117E+004
      Log Koc:  4.852 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.096E+017  hours   (1.707E+016 days)
    Half-Life from Model Lake : 4.468E+018  hours   (1.862E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.71e-007       0.928        1000       
   Water     48.5            4.32e+003    1000       
   Soil      51.4            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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