ChemSpider 2D Image | 2-(4-isonicotinoyl-1-piperazinyl)phenyl methyl ether | C17H19N3O2

2-(4-isonicotinoyl-1-piperazinyl)phenyl methyl ether

  • Molecular FormulaC17H19N3O2
  • Average mass297.352 Da
  • Monoisotopic mass297.147736 Da
  • ChemSpider ID634474

More details:

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

[4-(2-Methoxyphenyl)-1-piperazinyl](4-pyridinyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Methoxyphenyl)-1-piperazinyl](4-pyridinyl)methanone [ACD/IUPAC Name]
[4-(2-Méthoxyphényl)-1-pipérazinyl](4-pyridinyl)méthanone [French] [ACD/IUPAC Name]
2-(4-isonicotinoyl-1-piperazinyl)phenyl methyl ether
Methanone, [4-(2-methoxyphenyl)-1-piperazinyl]-4-pyridinyl- [ACD/Index Name]
[4-(2-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
[4-(2-Methoxy-phenyl)-piperazin-1-yl]-pyridin-4-yl-methanone
1-(2-METHOXYPHENYL)-4-(PYRIDINE-4-CARBONYL)PIPERAZINE
1-isonicotinoyl-4-(2-methoxyphenyl)piperazine
305374-08-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0029207.P001 [DBID]
CBMicro_029256 [DBID]
MLS000089240 [DBID]
SMR000060971 [DBID]
ZINC00134812 [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: 498.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±28.7 °C
Index of Refraction: 1.599
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.69
ACD/KOC (pH 5.5): 117.84
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.19
ACD/KOC (pH 7.4): 128.34
Polar Surface Area: 46 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 247.0±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  916.6
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21838 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -13.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5882
   Biowin2 (Non-Linear Model)     :   0.4662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9607  (months      )
   Biowin4 (Primary Survey Model) :   3.3945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1761
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3106
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 14.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.7263 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1757
      Log Koc:  3.245 

 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 = 0.330 (BCF = 2.138)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+012  hours   (7.472E+010 days)
    Half-Life from Model Lake : 1.956E+013  hours   (8.151E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.05e-008       1.48         1000       
   Water     37.9            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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