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Search term: MF = 'C_{25}H_{25}ClN_{2}O_{2}'
ChemSpider 2D Image | 2-(2-Chlorophenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]ethanone | C25H25ClN2O2

2-(2-Chlorophenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]ethanone

  • Molecular FormulaC25H25ClN2O2
  • Average mass420.931 Da
  • Monoisotopic mass420.160461 Da
  • ChemSpider ID862928

More details:

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

2-(2-Chlorophenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(2-Chlorophénoxy)-1-[4-(diphénylméthyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(2-Chlorphenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(2-chlorophenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenoxy)ethanone
1-(4-Benzhydryl-piperazin-1-yl)-2-(2-chloro-phenoxy)-ethanone
1-[(2-chlorophenoxy)acetyl]-4-(diphenylmethyl)piperazine
1-benzhydryl-4-[(2-chlorophenoxy)acetyl]piperazine
2-(2-CHLOROPHENOXY)-1-[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-(2-chlorophenoxy)-1-[4-(diphenylmethyl)piperazin-1-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15361766 [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: 570.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.7±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 119.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2694.50
    ACD/KOC (pH 5.5): 9208.57
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3505.14
    ACD/KOC (pH 7.4): 11978.99
    Polar Surface Area: 33 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 342.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
    Subcooled liquid VP: 3.23E-009 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):  0.4569
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0443 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -13.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7577
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7392  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0633
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3515
 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):  4.31E-007 Pa (3.23E-009 mm Hg)
  Log Koa (Koawin est  ): 17.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97 
       Octanol/air (Koa) model:  5.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6339 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.372E+006
      Log Koc:  6.375 

 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 = 2.632 (BCF = 428.9)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.178E+011  hours   (2.157E+010 days)
    Half-Life from Model Lake : 5.648E+012  hours   (2.353E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       1.58e-006       1.72         1000       
   Water     3.74            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.75            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

    Click to predict properties on the Chemicalize site


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