ChemSpider 2D Image | 1-(2,3-Dimethoxybenzyl)-4-(3-pyridinylmethyl)piperazine | C19H25N3O2

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

  • Molecular FormulaC19H25N3O2
  • Average mass327.421 Da
  • Monoisotopic mass327.194672 Da
  • ChemSpider ID2148847

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

1-(2,3-Dimethoxybenzyl)-4-(3-pyridinylmethyl)piperazin [German] [ACD/IUPAC Name]
1-(2,3-Dimethoxybenzyl)-4-(3-pyridinylmethyl)piperazine [ACD/IUPAC Name]
1-(2,3-Diméthoxybenzyl)-4-(3-pyridinylméthyl)pipérazine [French] [ACD/IUPAC Name]
1-(2,3-Dimethoxy-benzyl)-4-pyridin-3-ylmethyl-piperazine
Piperazine, 1-[(2,3-dimethoxyphenyl)methyl]-4-(3-pyridinylmethyl)- [ACD/Index Name]
1-(2,3-dimethoxybenzyl)-4-(pyridin-3-ylmethyl)piperazine
1-[(2,3-dimethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
2-methoxy-3-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenyl methyl ether
355821-51-1 [RN]
AC1MFMIA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13146384 [DBID]
BAS 01840411 [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: 446.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 223.9±27.3 °C
    Index of Refraction: 1.580
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.18
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.16
    ACD/KOC (pH 7.4): 136.33
    Polar Surface Area: 38 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 286.4±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1.83e+005
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.676E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -13.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2904
   Biowin2 (Non-Linear Model)     :   0.0381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6356  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0488
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6384
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 15.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.9082 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.317E+004
      Log Koc:  4.864 

 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 = 0.177 (BCF = 1.504)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.353E+012  hours   (1.397E+011 days)
    Half-Life from Model Lake : 3.657E+013  hours   (1.524E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.04e-009       1.07         1000       
   Water     45              4.32e+003    1000       
   Soil      54.9            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.77e+003 hr

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