ChemSpider 2D Image | 1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3,3-diphenyl-1-propanone | C26H28N2O2

1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3,3-diphenyl-1-propanone

  • Molecular FormulaC26H28N2O2
  • Average mass400.513 Da
  • Monoisotopic mass400.215088 Da
  • ChemSpider ID2138197

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

1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3,3-diphenyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3,3-diphenyl-1-propanone [ACD/IUPAC Name]
1-[4-(2-Méthoxyphényl)-1-pipérazinyl]-3,3-diphényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-(2-methoxyphenyl)-1-piperazinyl]-3,3-diphenyl- [ACD/Index Name]
1-(3,3-diphenylpropanoyl)-4-(2-methoxyphenyl)piperazine
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
1-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-3,3-diphenyl-propan-1-one
1-[4-(2-methoxyphenyl)piperazinyl]-3,3-diphenylpropan-1-one
220421-93-2 [RN]
MFCD01196459
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04662903 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 600.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.2±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 119.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2210.25
    ACD/KOC (pH 5.5): 8615.32
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2215.15
    ACD/KOC (pH 7.4): 8634.42
    Polar Surface Area: 33 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 349.1±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):  529.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.3378
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29809 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.289E-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:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0045
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9161  (months      )
   Biowin4 (Primary Survey Model) :   3.2057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0084
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1433
 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):  6.53E-007 Pa (4.9E-009 mm Hg)
  Log Koa (Koawin est  ): 16.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.0685 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.527E+005
      Log Koc:  5.743 

 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 = 2.865 (BCF = 733.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.233E+010  hours   (2.597E+009 days)
    Half-Life from Model Lake : 6.799E+011  hours   (2.833E+010 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       2.2e-005        1.34         1000       
   Water     7.37            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.82            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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