ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-4-phenylpiperazine | C19H24N2O2

1-(3,4-Dimethoxybenzyl)-4-phenylpiperazine

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID103688

More details:






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

1-(3,4-Dimethoxybenzyl)-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-(3,4-dimethoxy-benzyl)-4-phenyl-piperazine
1-(3,4-Dimethoxybenzyl)-4-phenylpiperazine [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzyl)-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3,4-dimethoxyphenyl)methyl]-4-phenyl- [ACD/Index Name]
1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
5-23-02-00158 [Beilstein]
63978-39-2 [RN]
6519-67-1 [RN]
Piperazine, 1-(3,4-dimethoxybenzyl)-4-phenyl-

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

BAS 00638640 [DBID]
BRN 0623936 [DBID]
CBDivE_013365 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 436.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 125.5±25.9 °C
    Index of Refraction: 1.578
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 16.87
    ACD/KOC (pH 5.5): 150.89
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 110.55
    ACD/KOC (pH 7.4): 989.07
    Polar Surface Area: 25 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 279.1±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) =  3.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  411.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  163.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
        Subcooled liquid VP: 4.33E-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):  234.4
           log Kow used: 3.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  107.02 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.02E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.894E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.11  (KowWin est)
      Log Kaw used:  -9.542  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.652
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5802
       Biowin2 (Non-Linear Model)     :   0.6040
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9049  (months      )
       Biowin4 (Primary Survey Model) :   2.9801  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0933
       Biowin6 (MITI Non-Linear Model):   0.0240
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1494
     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):  0.000577 Pa (4.33E-006 mm Hg)
      Log Koa (Koawin est  ): 12.652
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0052 
           Octanol/air (Koa) model:  1.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.158 
           Mackay model           :  0.294 
           Octanol/air (Koa) model:  0.989 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 311.8574 E-12 cm3/molecule-sec
          Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.694 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8824
          Log Koc:  3.946 
    
     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 = 1.693 (BCF = 49.35)
           log Kow used: 3.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.474E+008  hours   (6.142E+006 days)
        Half-Life from Model Lake : 1.608E+009  hours   (6.701E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.74  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.61  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       4.33e-005       0.823        1000       
       Water     10.2            1.44e+003    1000       
       Soil      89.4            2.88e+003    1000       
       Sediment  0.334           1.3e+004     0          
         Persistence Time: 2.72e+003 hr
    
    
    
    
                        

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