ChemSpider 2D Image | 1-(2,5-Dimethoxybenzyl)-4-methylpiperazine | C14H22N2O2

1-(2,5-Dimethoxybenzyl)-4-methylpiperazine

  • Molecular FormulaC14H22N2O2
  • Average mass250.337 Da
  • Monoisotopic mass250.168121 Da
  • ChemSpider ID692956

More details:

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

1-(2,5-Dimethoxybenzyl)-4-methylpiperazin [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxybenzyl)-4-methylpiperazine [ACD/IUPAC Name]
1-(2,5-Diméthoxybenzyl)-4-méthylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2,5-dimethoxyphenyl)methyl]-4-methyl- [ACD/Index Name]
1-(2,5-Dimethoxy-benzyl)-4-methyl-piperazine
1-[(2,5-dimethoxyphenyl)methyl]-4-methylpiperazine
414876-22-5 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 348.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 100.7±23.7 °C
    Index of Refraction: 1.532
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): -0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.67
    ACD/KOC (pH 7.4): 37.61
    Polar Surface Area: 25 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 234.9±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000242 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):  1.274e+004
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -9.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4817
   Biowin2 (Non-Linear Model)     :   0.3786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0201  (months      )
   Biowin4 (Primary Survey Model) :   3.0648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2373
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9700
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 11.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  0.0621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.5674 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1701
      Log Koc:  3.231 

 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 = 0.450 (BCF = 2.816)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.098E+008  hours   (1.291E+007 days)
    Half-Life from Model Lake :  3.38E+009  hours   (1.408E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.75e-005       1.1          1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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