ChemSpider 2D Image | 1-{4-[(4-Chlorophenoxy)acetyl]-1-piperazinyl}-2,2-diphenylethanone | C26H25ClN2O3

1-{4-[(4-Chlorophenoxy)acetyl]-1-piperazinyl}-2,2-diphenylethanone

  • Molecular FormulaC26H25ClN2O3
  • Average mass448.941 Da
  • Monoisotopic mass448.155365 Da
  • ChemSpider ID1452623

More details:

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

1-{4-[(4-Chlorophenoxy)acetyl]-1-piperazinyl}-2,2-diphenylethanone [ACD/IUPAC Name]
1-{4-[(4-Chlorphenoxy)acetyl]-1-piperazinyl}-2,2-diphenylethanon [German] [ACD/IUPAC Name]
1-{4-[2-(4-Chlorophénoxy)acétyl]-1-pipérazinyl}-2,2-diphényléthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[2-(4-chlorophenoxy)acetyl]-1-piperazinyl]-2,2-diphenyl- [ACD/Index Name]
1-[(4-chlorophenoxy)acetyl]-4-(diphenylacetyl)piperazine
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2,2-diphenylethanone
1-{4-[(4-chlorophenoxy)acetyl]piperazin-1-yl}-2,2-diphenylethanone
1-{4-[2-(4-Chloro-phenoxy)-acetyl]-piperazin-1-yl}-2,2-diphenyl-ethanone
1-{4-[2-(4-chlorophenoxy)acetyl]piperazinyl}-2,2-diphenylethan-1-one
489404-61-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 671.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.1±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 124.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1893.16
    ACD/KOC (pH 5.5): 7716.29
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1893.16
    ACD/KOC (pH 7.4): 7716.29
    Polar Surface Area: 50 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 356.0±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-010 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):  0.8532
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -12.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2145
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8031  (months      )
   Biowin4 (Primary Survey Model) :   3.4639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0648
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9590
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  6.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0991 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.457E+006
      Log Koc:  6.163 

 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 = 2.229 (BCF = 169.5)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.289E+011  hours   (9.537E+009 days)
    Half-Life from Model Lake : 2.497E+012  hours   (1.04E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.000278        3.66         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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