ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-4-(1-benzyl-4-piperidinyl)piperazine | C24H31N3O2

1-(1,3-Benzodioxol-5-ylmethyl)-4-(1-benzyl-4-piperidinyl)piperazine

  • Molecular FormulaC24H31N3O2
  • Average mass393.522 Da
  • Monoisotopic mass393.241638 Da
  • ChemSpider ID955877

More details:

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

1-(1,3-Benzodioxol-5-ylmethyl)-4-(1-benzyl-4-piperidinyl)piperazin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-4-(1-benzyl-4-piperidinyl)piperazine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-4-(1-benzyl-4-pipéridinyl)pipérazine [French] [ACD/IUPAC Name]
1-Benzo[1,3]dioxol-5-ylmethyl-4-(1-benzyl-piperidin-4-yl)-piperazine
Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-4-(1-benzylpiperidin-4-yl)piperazine
416862-29-8 [RN]
5-({4-[1-benzyl-4-piperidyl]piperazinyl}methyl)-2H-benzo[d]1,3-dioxolene

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

BAS 01376843 [DBID]
MLS000106641 [DBID]
SMR000111018 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 510.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 140.8±27.3 °C
    Index of Refraction: 1.618
    Molar Refractivity: 114.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 9.09
    ACD/KOC (pH 7.4): 78.03
    Polar Surface Area: 28 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 327.5±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.9E-008 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):  29.14
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.260E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3363
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4709  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5751  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1783
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6330
 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):  3.87E-006 Pa (2.9E-008 mm Hg)
  Log Koa (Koawin est  ): 18.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  5.69E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.8524 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.224 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.914E+005
      Log Koc:  5.840 

 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 = 2.068 (BCF = 116.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.826E+013  hours   (1.177E+012 days)
    Half-Life from Model Lake : 3.083E+014  hours   (1.285E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       3.19e-009       0.708        1000       
   Water     4.62            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.646           3.89e+004    0          
     Persistence Time: 7.7e+003 hr

    Click to predict properties on the Chemicalize site


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