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

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

  • Molecular FormulaC19H25N3O2
  • Average mass327.421 Da
  • Monoisotopic mass327.194672 Da
  • ChemSpider ID723718

More details:

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

1-(2,4-Dimethoxybenzyl)-4-(2-pyridinylmethyl)piperazin [German] [ACD/IUPAC Name]
1-(2,4-Dimethoxybenzyl)-4-(2-pyridinylmethyl)piperazine [ACD/IUPAC Name]
1-(2,4-Diméthoxybenzyl)-4-(2-pyridinylméthyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2,4-dimethoxyphenyl)methyl]-4-(2-pyridinylmethyl)- [ACD/Index Name]
1-(2,4-dimethoxybenzyl)-4-(pyridin-2-ylmethyl)piperazine
1-(2,4-Dimethoxy-benzyl)-4-pyridin-2-ylmethyl-piperazine
1-[(2,4-DIMETHOXYPHENYL)METHYL]-4-(PYRIDIN-2-YLMETHYL)PIPERAZINE

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

AK-968/15362324 [DBID]
BIM-0039446.P001 [DBID]
CBMicro_039608 [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: 448.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.1±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: 0.67
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 17.86
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.32
ACD/KOC (pH 7.4): 225.37
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) =  1.66

 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):  6.623e+004
       log Kow used: 1.66 (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]:  2.674E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -13.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.549
      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  ): 15.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  869 
   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 = 393.7677 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.557 Min
   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    :  7.168E+004
      Log Koc:  4.855 

 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 = 0.575 (BCF = 3.761)
       log Kow used: 1.66 (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:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.11e-009       0.652        1000       
   Water     33              4.32e+003    1000       
   Soil      66.9            8.64e+003    1000       
   Sediment  0.096           3.89e+004    0          
     Persistence Time: 2.29e+003 hr

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