ChemSpider 2D Image | (4-Methoxyphenyl)[4-(2-methoxyphenyl)-1-piperazinyl]methanone | C19H22N2O3

(4-Methoxyphenyl)[4-(2-methoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC19H22N2O3
  • Average mass326.390 Da
  • Monoisotopic mass326.163055 Da
  • ChemSpider ID630306

More details:

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

(4-Methoxyphenyl)[4-(2-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)[4-(2-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(4-Méthoxyphényl)[4-(2-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(4-Methoxy-phenyl)-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
Methanone, (4-methoxyphenyl)[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
(4-methoxyphenyl)[4-(2-methoxyphenyl)piperazin-1-yl]methanone
(4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
1-(4-methoxybenzoyl)-4-(2-methoxyphenyl)piperazine
21091-93-0 [RN]
4-methoxyphenyl 4-(2-methoxyphenyl)piperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03215886 [DBID]
BIM-0018551.P001 [DBID]
CBMicro_018518 [DBID]
ZINC00125594 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.6±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 93.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.45
    ACD/KOC (pH 5.5): 575.79
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.56
    ACD/KOC (pH 7.4): 576.99
    Polar Surface Area: 42 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 277.8±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-009  (Modified Grain method)
    Subcooled liquid VP: 4.21E-007 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):  50.96
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.523E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8609
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0526  (months      )
   Biowin4 (Primary Survey Model) :   3.4485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3188
   Biowin6 (MITI Non-Linear Model):   0.0945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8533
 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):  5.61E-005 Pa (4.21E-007 mm Hg)
  Log Koa (Koawin est  ): 14.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  96.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.8215 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1251
      Log Koc:  3.097 

 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 = 1.307 (BCF = 20.3)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.164E+010  hours   (1.735E+009 days)
    Half-Life from Model Lake : 4.543E+011  hours   (1.893E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       5.2e-007        1.32         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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