ChemSpider 2D Image | 1-[1-(2,4-Dimethoxybenzyl)-4-piperidinyl]-4-phenylpiperazine | C24H33N3O2

1-[1-(2,4-Dimethoxybenzyl)-4-piperidinyl]-4-phenylpiperazine

  • Molecular FormulaC24H33N3O2
  • Average mass395.538 Da
  • Monoisotopic mass395.257263 Da
  • ChemSpider ID1255312

More details:






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

1-[1-(2,4-Dimethoxybenzyl)-4-piperidinyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[1-(2,4-Dimethoxybenzyl)-4-piperidinyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[1-(2,4-Diméthoxybenzyl)-4-pipéridinyl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[1-[(2,4-dimethoxyphenyl)methyl]-4-piperidinyl]-4-phenyl- [ACD/Index Name]
1-[1-(2,4-dimethoxybenzyl)piperidin-4-yl]-4-phenylpiperazine
1-[1-(2,4-Dimethoxy-benzyl)-piperidin-4-yl]-4-phenyl-piperazine
1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine
489400-21-7 [RN]
AC1LTDBT
AGN-PC-0K6GNL
More...

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

EU-0048711 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 521.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 142.4±27.3 °C
Index of Refraction: 1.584
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 65.91
ACD/KOC (pH 7.4): 388.21
Polar Surface Area: 28 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 350.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-010  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  10.1
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.262E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -12.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3354
   Biowin2 (Non-Linear Model)     :   0.0483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4664  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5722  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1475
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6648
 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):  7.19E-006 Pa (5.39E-008 mm Hg)
  Log Koa (Koawin est  ): 16.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  2.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 436.5714 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.640 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.413E+005
      Log Koc:  5.150 

 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 = 2.471 (BCF = 296)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+011  hours   (1.351E+010 days)
    Half-Life from Model Lake : 3.538E+012  hours   (1.474E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.4e-007        0.588        1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.21e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement