ChemSpider 2D Image | 2-(4-Bromophenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]ethanone | C25H25BrN2O2

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

  • Molecular FormulaC25H25BrN2O2
  • Average mass465.382 Da
  • Monoisotopic mass464.109924 Da
  • ChemSpider ID1128929

More details:

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

2-(4-Bromophenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(4-Bromophénoxy)-1-[4-(diphénylméthyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(4-Bromphenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(4-bromophenoxy)-1-[4-(diphenylmethyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone
1-(4-Benzhydryl-piperazin-1-yl)-2-(4-bromo-phenoxy)-ethanone
1-[(4-bromophenoxy)acetyl]-4-(diphenylmethyl)piperazine
2-(4-benzhydryl-1-piperazinyl)-2-oxoethyl 4-bromophenyl ether
2-(4-BROMOPHENOXY)-1-[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-(4-bromophenoxy)-1-[4-(diphenylmethyl)piperazin-1-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/15162092 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 585.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.1±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 122.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 2966.57
    ACD/KOC (pH 5.5): 9863.71
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3860.75
    ACD/KOC (pH 7.4): 12836.84
    Polar Surface Area: 33 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 346.5±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.148
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8086
   Biowin2 (Non-Linear Model)     :   0.7383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7116  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0350
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9493
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 17.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  1.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.5187 E-12 cm3/molecule-sec
      Half-Life =     0.072 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.324E+006
      Log Koc:  6.366 

 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 = 2.821 (BCF = 662.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+012  hours   (4.244E+010 days)
    Half-Life from Model Lake : 1.111E+013  hours   (4.63E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       1.71e-006       1.72         1000       
   Water     3.5             4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  6.31            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

    Click to predict properties on the Chemicalize site


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