ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-4-(2,3,4-trimethoxybenzyl)piperazine | C23H32N2O5

1-(3,4-Dimethoxybenzyl)-4-(2,3,4-trimethoxybenzyl)piperazine

  • Molecular FormulaC23H32N2O5
  • Average mass416.511 Da
  • Monoisotopic mass416.231110 Da
  • ChemSpider ID2148361

More details:

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

1-(3,4-Dimethoxybenzyl)-4-(2,3,4-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-4-(2,3,4-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-(3,4-Dimethoxy-benzyl)-4-(2,3,4-trimethoxy-benzyl)-piperazine
1-(3,4-Diméthoxybenzyl)-4-(2,3,4-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
356084-95-2 [RN]

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

BAS 01840676 [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: 508.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 137.0±25.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 117.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.17
    ACD/KOC (pH 5.5): 16.79
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 18.30
    ACD/KOC (pH 7.4): 262.66
    Polar Surface Area: 53 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 365.2±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  328.7
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.986E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -14.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7983
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2901
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7933
 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):  5.13E-006 Pa (3.85E-008 mm Hg)
  Log Koa (Koawin est  ): 16.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  1.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.2565 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.435 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.337E+006
      Log Koc:  6.369 

 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 = 0.990 (BCF = 9.776)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.39E+013  hours   (9.958E+011 days)
    Half-Life from Model Lake : 2.607E+014  hours   (1.086E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       6.27e-009       0.648        1000       
   Water     18.5            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 3.58e+003 hr

    Click to predict properties on the Chemicalize site


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