ChemSpider 2D Image | 4-Biphenylyl[4-(5-bromo-2-methoxybenzyl)-1-piperazinyl]methanone | C25H25BrN2O2

4-Biphenylyl[4-(5-bromo-2-methoxybenzyl)-1-piperazinyl]methanone

  • Molecular FormulaC25H25BrN2O2
  • Average mass465.382 Da
  • Monoisotopic mass464.109924 Da
  • ChemSpider ID1139378

More details:

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

4-Biphenylyl[4-(5-brom-2-methoxybenzyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
4-Biphenylyl[4-(5-bromo-2-methoxybenzyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
4-Biphénylyl[4-(5-bromo-2-méthoxybenzyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1,1'-biphenyl]-4-yl[4-[(5-bromo-2-methoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
423741-32-6 [RN]
biphenyl-4-yl[4-(5-bromo-2-methoxybenzyl)piperazin-1-yl]methanone
Biphenyl-4-yl-[4-(5-bromo-2-methoxy-benzyl)-piperazin-1-yl]-methanone

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

BIM-0019250.P001 [DBID]
CBMicro_019491 [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: 594.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.6±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 123.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 1941.73
    ACD/KOC (pH 5.5): 6516.44
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3707.46
    ACD/KOC (pH 7.4): 12442.24
    Polar Surface Area: 33 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 349.4±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-012  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  0.1033
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -13.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6805
   Biowin2 (Non-Linear Model)     :   0.3182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1464
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1226
 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):  6.05E-008 Pa (4.54E-010 mm Hg)
  Log Koa (Koawin est  ): 18.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.6 
       Octanol/air (Koa) model:  7.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2884 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 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    :  8.732E+005
      Log Koc:  5.941 

 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 = 2.962 (BCF = 916.3)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+012  hours   (1.162E+011 days)
    Half-Life from Model Lake : 3.042E+013  hours   (1.267E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       2.22e-006       1.9          1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 8.96e+003 hr

    Click to predict properties on the Chemicalize site


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