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ChemSpider 2D Image | 1-[4-(3,4-Dichlorophenyl)-1-piperazinyl]-2-methyl-2-(4-methylphenoxy)-1-propanone | C21H24Cl2N2O2

1-[4-(3,4-Dichlorophenyl)-1-piperazinyl]-2-methyl-2-(4-methylphenoxy)-1-propanone

  • Molecular FormulaC21H24Cl2N2O2
  • Average mass407.333 Da
  • Monoisotopic mass406.121490 Da
  • ChemSpider ID3708078

More details:






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

1-[4-(3,4-Dichlorophenyl)-1-piperazinyl]-2-methyl-2-(4-methylphenoxy)-1-propanone [ACD/IUPAC Name]
1-[4-(3,4-Dichlorophényl)-1-pipérazinyl]-2-méthyl-2-(4-méthylphénoxy)-1-propanone [French] [ACD/IUPAC Name]
1-[4-(3,4-Dichlorphenyl)-1-piperazinyl]-2-methyl-2-(4-methylphenoxy)-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-[4-(3,4-dichlorophenyl)-1-piperazinyl]-2-methyl-2-(4-methylphenoxy)- [ACD/Index Name]
1-(3,4-dichlorophenyl)-4-[2-methyl-2-(4-methylphenoxy)propanoyl]piperazine
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one
1-[4-(3,4-Dichloro-phenyl)-piperazin-1-yl]-2-methyl-2-p-tolyloxy-propan-1-one
1-[4-(3,4-dichlorophenyl)piperazinyl]-2-methyl-2-(4-methylphenoxy)propan-1-one
588694-17-1 [RN]
MFCD03944525

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.2±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6160.35
ACD/KOC (pH 5.5): 17954.66
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6161.05
ACD/KOC (pH 7.4): 17956.71
Polar Surface Area: 33 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 325.6±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-010  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  0.1038
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.979E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1963
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7019  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0040
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4464
 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):  6.67E-006 Pa (5E-008 mm Hg)
  Log Koa (Koawin est  ): 15.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4470 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.78E+004
      Log Koc:  4.679 

 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 = 3.289 (BCF = 1946)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.847E+008  hours   (4.103E+007 days)
    Half-Life from Model Lake : 1.074E+010  hours   (4.476E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       4.14e-005       2.48         1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.6            3.89e+004    0          
     Persistence Time: 9.96e+003 hr




                    

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