ChemSpider 2D Image | 2-(2,3-Dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone | C19H23N3O2

2-(2,3-Dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID813633

More details:

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

2-(2,3-Dimethyl-phenoxy)-1-(4-pyridin-2-yl-piperazin-1-yl)-ethanone
2-(2,3-Dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(2,3-Dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(2,3-Diméthylphénoxy)-1-[4-(2-pyridinyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
2-(2,3-dimethylphenoxy)-1-[4-(pyridin-2-yl)piperazin-1-yl]ethanone
736943-66-1 [RN]

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

BAS 06108038 [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: 546.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.3±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.48
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 6.55
    ACD/KOC (pH 7.4): 64.46
    Polar Surface Area: 46 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 278.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-009  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  22.86
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7378.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6842
   Biowin2 (Non-Linear Model)     :   0.6504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7490  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2163
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8532
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 16.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  3.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.9610 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.227E+004
      Log Koc:  4.089 

 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 = 1.626 (BCF = 42.31)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.9E+011  hours   (2.458E+010 days)
    Half-Life from Model Lake : 6.437E+012  hours   (2.682E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       1.71e-008       1.75         1000       
   Water     6.72            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.199           3.89e+004    0          
     Persistence Time: 6.55e+003 hr

    Click to predict properties on the Chemicalize site


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