ChemSpider 2D Image | 1-(4-Benzhydryl-piperazin-1-yl)-2-phenoxy-ethanone | C25H26N2O2

1-(4-Benzhydryl-piperazin-1-yl)-2-phenoxy-ethanone

  • Molecular FormulaC25H26N2O2
  • Average mass386.486 Da
  • Monoisotopic mass386.199432 Da
  • ChemSpider ID1377966

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

1-(4-Benzhydryl-piperazin-1-yl)-2-phenoxy-ethanone
1-[4-(Diphenylmethyl)-1-piperazinyl]-2-phenoxyethanon [German] [ACD/IUPAC Name]
1-[4-(Diphenylmethyl)-1-piperazinyl]-2-phenoxyethanone [ACD/IUPAC Name]
1-[4-(Diphénylméthyl)-1-pipérazinyl]-2-phénoxyéthanone [French] [ACD/IUPAC Name]
1-[4-(diphenylmethyl)piperazin-1-yl]-2-phenoxyethanone
Ethanone, 1-[4-(diphenylmethyl)-1-piperazinyl]-2-phenoxy- [ACD/Index Name]
1-(4-(DIPHENYLMETHYL)PIPERAZINYL)-2-PHENOXYETHAN-1-ONE
1-(4-benzhydrylpiperazin-1-yl)-2-phenoxyethanone
1-(diphenylmethyl)-4-(phenoxyacetyl)piperazine
1-[4-(diphenylmethyl)piperazin-1-yl]-2-phenoxyethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11369418 [DBID]
BAS 00543059 [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: 548.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.5±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 632.26
    ACD/KOC (pH 5.5): 3223.91
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 857.01
    ACD/KOC (pH 7.4): 4369.90
    Polar Surface Area: 33 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 330.4±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-011  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  2.654
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0846
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0440  (months      )
   Biowin4 (Primary Survey Model) :   3.2993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8265
 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):  1.29E-006 Pa (9.68E-009 mm Hg)
  Log Koa (Koawin est  ): 16.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32 
       Octanol/air (Koa) model:  9.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.8593 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.435E+006
      Log Koc:  6.157 

 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 = 2.136 (BCF = 136.8)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.689E+011  hours   (1.537E+010 days)
    Half-Life from Model Lake : 4.025E+012  hours   (1.677E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       2e-006          1.56         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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