ChemSpider 2D Image | 1-(3,5-dimethoxybenzoyl)-4-[(2-methoxyphenyl)methyl]piperazine | C21H26N2O4

1-(3,5-dimethoxybenzoyl)-4-[(2-methoxyphenyl)methyl]piperazine

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID962107

More details:

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

(3,5-Dimethoxyphenyl)[4-(2-methoxybenzyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(3,5-Dimethoxyphenyl)[4-(2-methoxybenzyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3,5-Diméthoxyphényl)[4-(2-méthoxybenzyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3,5-Dimethoxy-phenyl)-[4-(2-methoxy-benzyl)-piperazin-1-yl]-methanone
1-(3,5-dimethoxybenzoyl)-4-[(2-methoxyphenyl)methyl]piperazine
Methanone, (3,5-dimethoxyphenyl)[4-[(2-methoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
(3,5-dimethoxyphenyl)[4-(2-methoxybenzyl)piperazin-1-yl]methanone
(3,5-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
1-(3,5-dimethoxybenzoyl)-4-(2-methoxybenzyl)piperazine
441314-64-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15362171 [DBID]
BAS 02500513 [DBID]
BIM-0020104.P001 [DBID]
CBMicro_019954 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 537.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.6±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 9.26
    ACD/KOC (pH 5.5): 97.40
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 62.50
    ACD/KOC (pH 7.4): 657.18
    Polar Surface Area: 51 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 315.9±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-010  (Modified Grain method)
    Subcooled liquid VP: 5.52E-008 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):  54.28
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.846E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -14.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8971  (months      )
   Biowin4 (Primary Survey Model) :   3.4621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3195
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6667
 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):  7.36E-006 Pa (5.52E-008 mm Hg)
  Log Koa (Koawin est  ): 16.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  2.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.1253 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.179E+004
      Log Koc:  4.502 

 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 = 1.043 (BCF = 11.04)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+013  hours   (9.064E+011 days)
    Half-Life from Model Lake : 2.373E+014  hours   (9.888E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       7.53e-009       1.03         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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