ChemSpider 2D Image | (3-Bromo-4-methoxyphenyl)[4-(diphenylmethyl)-1-piperazinyl]methanone | C25H25BrN2O2

(3-Bromo-4-methoxyphenyl)[4-(diphenylmethyl)-1-piperazinyl]methanone

  • Molecular FormulaC25H25BrN2O2
  • Average mass465.382 Da
  • Monoisotopic mass464.109924 Da
  • ChemSpider ID4126903

More details:

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

(3-Brom-4-methoxyphenyl)[4-(diphenylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(3-Bromo-4-methoxyphenyl)[4-(diphenylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3-Bromo-4-méthoxyphényl)[4-(diphénylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (3-bromo-4-methoxyphenyl)[4-(diphenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(3-bromo-4-methoxyphenyl)[4-(diphenylmethyl)piperazin-1-yl]methanone
(4-benzhydryl-1-piperazinyl)(3-bromo-4-methoxyphenyl)methanone
(4-benzhydrylpiperazin-1-yl)-(3-bromo-4-methoxyphenyl)methanone
(4-Benzhydryl-piperazin-1-yl)-(3-bromo-4-methoxy-phenyl)-methanone
1-(3-bromo-4-methoxybenzoyl)-4-(diphenylmethyl)piperazine
4-(diphenylmethyl)piperazinyl 3-bromo-4-methoxyphenyl ketone
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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: 577.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.3±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 123.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1297.95
    ACD/KOC (pH 5.5): 4102.54
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4486.12
    ACD/KOC (pH 7.4): 14179.69
    Polar Surface Area: 33 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 347.9±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) =  4.63

 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):  8.59E-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):  0.1333
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.946E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -13.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.341
      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)    :  -0.0922
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9594
 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  ): 18.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  5.38E+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 = 145.5303 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 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    :  9.1E+005
      Log Koc:  5.959 

 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 = 2.862 (BCF = 728.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.653E+012  hours   (1.106E+011 days)
    Half-Life from Model Lake : 2.895E+013  hours   (1.206E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       6.48e-007       1.76         1000       
   Water     3.43            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  7.13            3.89e+004    0          
     Persistence Time: 8.75e+003 hr

    Click to predict properties on the Chemicalize site


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