ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-propanone | C21H24Cl2N2O3

2-(2,4-Dichlorophenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC21H24Cl2N2O3
  • Average mass423.333 Da
  • Monoisotopic mass422.116394 Da
  • ChemSpider ID2205240

More details:

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

1-Propanone, 2-(2,4-dichlorophenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
2-(2,4-Dichlorophenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-1-[4-(2-éthoxyphényl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
1-[2-(2,4-dichlorophenoxy)propanoyl]-4-(2-ethoxyphenyl)piperazine
2-(2,4-dichlorophenoxy)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-1-one
2-(2,4-Dichloro-phenoxy)-1-[4-(2-ethoxy-phenyl)-piperazin-1-yl]-propan-1-one
2-(2,4-dichlorophenoxy)-1-[4-(2-ethoxyphenyl)piperazinyl]propan-1-one
MFCD03387547

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.5±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2167.79
ACD/KOC (pH 5.5): 8498.77
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2170.60
ACD/KOC (pH 7.4): 8509.78
Polar Surface Area: 42 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 333.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.1917
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.143E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -11.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4499
   Biowin2 (Non-Linear Model)     :   0.1122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4252  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0333
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7022
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 16.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  5.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.9718 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.662E+004
      Log Koc:  4.425 

 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 = 2.959 (BCF = 909.7)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+010  hours   (7.794E+008 days)
    Half-Life from Model Lake : 2.041E+011  hours   (8.503E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       6.61e-006       1.35         1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  9.03            3.89e+004    0          
     Persistence Time: 8.94e+003 hr

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