ChemSpider 2D Image | 1-(4-Methylbenzyl)-4-(3,4,5-trimethoxybenzyl)piperazine | C22H30N2O3

1-(4-Methylbenzyl)-4-(3,4,5-trimethoxybenzyl)piperazine

  • Molecular FormulaC22H30N2O3
  • Average mass370.485 Da
  • Monoisotopic mass370.225647 Da
  • ChemSpider ID958340

More details:






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

1-(4-Methylbenzyl)-4-(3,4,5-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-4-(3,4,5-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-(4-Methyl-benzyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
1-(4-Méthylbenzyl)-4-(3,4,5-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-methylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
1-[(4-methylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
355818-82-5 [RN]

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

BAS 01840283 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 476.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 130.7±24.5 °C
    Index of Refraction: 1.566
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 2.56
    ACD/KOC (pH 5.5): 24.95
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 61.52
    ACD/KOC (pH 7.4): 599.75
    Polar Surface Area: 34 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 333.5±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) =  3.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.18E-009  (Modified Grain method)
        Subcooled liquid VP: 3.02E-007 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):  107.3
           log Kow used: 3.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  25.304 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.353E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.10  (KowWin est)
      Log Kaw used:  -12.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.290
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6110
       Biowin2 (Non-Linear Model)     :   0.6511
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6216  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9000  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0855
       Biowin6 (MITI Non-Linear Model):   0.0163
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.4574
     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):  4.03E-005 Pa (3.02E-007 mm Hg)
      Log Koa (Koawin est  ): 15.290
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0745 
           Octanol/air (Koa) model:  479 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.729 
           Mackay model           :  0.856 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 394.7333 E-12 cm3/molecule-sec
          Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    19.510 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.708E+005
          Log Koc:  5.569 
    
     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 = 1.685 (BCF = 48.41)
           log Kow used: 3.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.133E+010  hours   (2.972E+009 days)
        Half-Life from Model Lake : 7.781E+011  hours   (3.242E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.64  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.50  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       1.52e-007       0.65         1000       
       Water     6.25            4.32e+003    1000       
       Soil      93.5            8.64e+003    1000       
       Sediment  0.228           3.89e+004    0          
         Persistence Time: 6.77e+003 hr
    
    
    
    
                        

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