ChemSpider 2D Image | 1-[1-(2-Furylmethyl)-4-piperidinyl]-4-phenylpiperazine | C20H27N3O

1-[1-(2-Furylmethyl)-4-piperidinyl]-4-phenylpiperazine

  • Molecular FormulaC20H27N3O
  • Average mass325.448 Da
  • Monoisotopic mass325.215424 Da
  • ChemSpider ID659635

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

1-[1-(2-Furylmethyl)-4-piperidinyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[1-(2-Furylmethyl)-4-piperidinyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[1-(2-Furylméthyl)-4-pipéridinyl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
1-[1-(2-Furylmethyl)piperidin-4-yl]-4-phenylpiperazine
Piperazine, 1-[1-(2-furanylmethyl)-4-piperidinyl]-4-phenyl- [ACD/Index Name]
1-(1-Furan-2-ylmethyl-piperidin-4-yl)-4-phenyl-piperazine
1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-phenylpiperazine
1-{1-[(FURAN-2-YL)METHYL]PIPERIDIN-4-YL}-4-PHENYLPIPERAZINE
2-{[4-(4-Phenylpiperazinyl)piperidyl]methyl}
488131-74-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0015222 [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: 442.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.5±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 96.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 16.30
    ACD/KOC (pH 7.4): 136.37
    Polar Surface Area: 23 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 285.0±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-008  (Modified Grain method)
    Subcooled liquid VP: 2.56E-006 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):  127.8
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7128.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.352E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1049
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7376  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5191  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3303
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8617
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 13.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 434.9122 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.707 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.482E+005
      Log Koc:  5.171 

 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 = 1.861 (BCF = 72.67)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+009  hours   (4.315E+007 days)
    Half-Life from Model Lake :  1.13E+010  hours   (4.707E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       2.7e-006        0.59         1000       
   Water     5.28            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.358           3.89e+004    0          
     Persistence Time: 7.29e+003 hr

    Click to predict properties on the Chemicalize site


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