ChemSpider 2D Image | {2-[(4-Methylphenoxy)methyl]phenyl}(4-phenyl-1-piperazinyl)methanone | C25H26N2O2

{2-[(4-Methylphenoxy)methyl]phenyl}(4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC25H26N2O2
  • Average mass386.486 Da
  • Monoisotopic mass386.199432 Da
  • ChemSpider ID1061388

More details:

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

{2-[(4-Methylphenoxy)methyl]phenyl}(4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
{2-[(4-Methylphenoxy)methyl]phenyl}(4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
{2-[(4-Méthylphénoxy)méthyl]phényl}(4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-[(4-methylphenoxy)methyl]phenyl](4-phenyl-1-piperazinyl)- [ACD/Index Name]
[2-[(4-methylphenoxy)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
{2-[(4-methylphenoxy)methyl]phenyl}(4-phenylpiperazin-1-yl)methanone
1-[2-(4-METHYLPHENOXYMETHYL)BENZOYL]-4-PHENYLPIPERAZINE
1-{2-[(4-methylphenoxy)methyl]benzoyl}-4-phenylpiperazine
2-[(4-methylphenoxy)methyl]phenyl 4-phenylpiperazinyl ketone
632292-38-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3133/0132480 [DBID]
ZINC01076276 [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: 587.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.2±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 561.29
    ACD/KOC (pH 5.5): 3228.10
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 563.65
    ACD/KOC (pH 7.4): 3241.65
    Polar Surface Area: 33 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 330.8±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-011  (Modified Grain method)
    Subcooled liquid VP: 6.43E-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):  0.3064
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8831
   Biowin2 (Non-Linear Model)     :   0.9317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9251  (months      )
   Biowin4 (Primary Survey Model) :   3.2210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0292
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5102
 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):  8.57E-007 Pa (6.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5 
       Octanol/air (Koa) model:  9.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.9542 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.145E+005
      Log Koc:  5.059 

 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 = 2.982 (BCF = 958.3)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.005E+010  hours   (1.252E+009 days)
    Half-Life from Model Lake : 3.279E+011  hours   (1.366E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       3.26e-005       1.12         1000       
   Water     6.94            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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