ChemSpider 2D Image | [4-(3,4-Dimethoxybenzyl)-1-piperazinyl](3-pyridinyl)methanone | C19H23N3O3

[4-(3,4-Dimethoxybenzyl)-1-piperazinyl](3-pyridinyl)methanone

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID666402

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

[4-(3,4-Dimethoxybenzyl)-1-piperazinyl](3-pyridinyl)methanon [German] [ACD/IUPAC Name]
[4-(3,4-Dimethoxybenzyl)-1-piperazinyl](3-pyridinyl)methanone [ACD/IUPAC Name]
[4-(3,4-Diméthoxybenzyl)-1-pipérazinyl](3-pyridinyl)méthanone [French] [ACD/IUPAC Name]
[4-(3,4-Dimethoxy-benzyl)-piperazin-1-yl]-pyridin-3-yl-methanone
Methanone, [4-[(3,4-dimethoxyphenyl)methyl]-1-piperazinyl]-3-pyridinyl- [ACD/Index Name]
[4-(3,4-dimethoxybenzyl)piperazin-1-yl](pyridin-3-yl)methanone
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
1-(3,4-dimethoxybenzyl)-4-(3-pyridinylcarbonyl)piperazine
1-[(3,4-dimethoxyphenyl)methyl]-4-[(pyridin-3-yl)carbonyl]piperazine
355814-74-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01042196 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.8±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 53.81
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.97
ACD/KOC (pH 7.4): 93.10
Polar Surface Area: 55 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 285.1±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  2729
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.868E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -16.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.8157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8053  (months      )
   Biowin4 (Primary Survey Model) :   3.4081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1768
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1241
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 16.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  1.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6921 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.016E+004
      Log Koc:  4.007 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.407E+014  hours   (3.92E+013 days)
    Half-Life from Model Lake : 1.026E+016  hours   (4.276E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.09e-010       1.52         1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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