ChemSpider 2D Image | (2,6-Dimethoxyphenyl)[4-(3-pyridinylmethyl)-1-piperazinyl]methanone | C19H23N3O3

(2,6-Dimethoxyphenyl)[4-(3-pyridinylmethyl)-1-piperazinyl]methanone

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID947957

More details:






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

(2,6-Dimethoxy-phenyl)-(4-pyridin-3-ylmethyl-piperazin-1-yl)-methanone
(2,6-Dimethoxyphenyl)[4-(3-pyridinylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(2,6-Dimethoxyphenyl)[4-(3-pyridinylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2,6-Diméthoxyphényl)[4-(3-pyridinylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (2,6-dimethoxyphenyl)[4-(3-pyridinylmethyl)-1-piperazinyl]- [ACD/Index Name]
(2,6-dimethoxyphenyl)-[4-(3-pyridylmethyl)piperazino]methanone
(2,6-dimethoxyphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
(2,6-DIMETHOXYPHENYL)-[4-(PYRIDIN-3-YLMETHYL)PIPERAZIN-1-YL]METHANONE
1-(2,6-dimethoxybenzoyl)-4-(3-pyridinylmethyl)piperazine
2,6-dimethoxyphenyl 4-(3-pyridylmethyl)piperazinyl ketone

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

BAS 01042154 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.2±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: 278.7±30.1 °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: 0.83
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 6.77
ACD/KOC (pH 5.5): 120.44
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.55
ACD/KOC (pH 7.4): 187.56
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) =  0.64

 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):  3.97e+004
       log Kow used: 0.64 (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]:  2.659E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -16.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.968
      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  ): 16.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  2.28E+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 = 322.1338 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.907 Min
   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    :  1.037E+004
      Log Koc:  4.016 

 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: 0.64 (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       1.07e-010       0.797        1000       
   Water     46.5            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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