ChemSpider 2D Image | 1-(1-Benzyl-4-piperidinyl)-4-(2-furylmethyl)piperazine | C21H29N3O

1-(1-Benzyl-4-piperidinyl)-4-(2-furylmethyl)piperazine

  • Molecular FormulaC21H29N3O
  • Average mass339.474 Da
  • Monoisotopic mass339.231049 Da
  • ChemSpider ID668593

More details:

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

1-(1-Benzyl-4-piperidinyl)-4-(2-furylmethyl)piperazin [German] [ACD/IUPAC Name]
1-(1-Benzyl-4-piperidinyl)-4-(2-furylmethyl)piperazine [ACD/IUPAC Name]
1-(1-Benzyl-4-pipéridinyl)-4-(2-furylméthyl)pipérazine [French] [ACD/IUPAC Name]
1-(1-Benzylpiperidin-4-yl)-4-(2-furylmethyl)piperazine
1-(1-Benzyl-piperidin-4-yl)-4-furan-2-ylmethyl-piperazine
Piperazine, 1-(2-furanylmethyl)-4-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
1-(1-benzylpiperidin-4-yl)-4-(furan-2-ylmethyl)piperazine
1-(1-BENZYLPIPERIDIN-4-YL)-4-[(FURAN-2-YL)METHYL]PIPERAZINE
500001-84-3 [RN]

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

BAS 01376622 [DBID]
EU-0013492 [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: 443.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.0±28.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 5.05
    ACD/KOC (pH 7.4): 52.11
    Polar Surface Area: 23 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 299.1±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  242.6
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.800E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -11.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0982
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7066  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4988  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4277
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8691
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 14.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.0799 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.553 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+006
      Log Koc:  6.080 

 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 = 1.535 (BCF = 34.25)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.056E+010  hours   (1.273E+009 days)
    Half-Life from Model Lake : 3.334E+011  hours   (1.389E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.42e-007       0.618        1000       
   Water     7.57            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 6.18e+003 hr

    Click to predict properties on the Chemicalize site


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