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ChemSpider 2D Image | 1-[4-(3,4-Dimethoxy-benzoyl)-piperazin-1-yl]-2-p-tolyloxy-ethanone | C22H26N2O5

1-[4-(3,4-Dimethoxy-benzoyl)-piperazin-1-yl]-2-p-tolyloxy-ethanone

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID916336

More details:






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

1-[4-(3,4-Dimethoxybenzoyl)-1-piperazinyl]-2-(4-methylphenoxy)ethanon [German] [ACD/IUPAC Name]
1-[4-(3,4-Dimethoxybenzoyl)-1-piperazinyl]-2-(4-methylphenoxy)ethanone [ACD/IUPAC Name]
1-[4-(3,4-Diméthoxybenzoyl)-1-pipérazinyl]-2-(4-méthylphénoxy)éthanone [French] [ACD/IUPAC Name]
1-[4-(3,4-Dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
1-[4-(3,4-Dimethoxy-benzoyl)-piperazin-1-yl]-2-p-tolyloxy-ethanone
Ethanone, 1-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-2-(4-methylphenoxy)- [ACD/Index Name]
1-(3,4-dimethoxybenzoyl)-4-[(4-methylphenoxy)acetyl]piperazine
1-{4-[(3,4-dimethoxyphenyl)carbonyl]piperazin-1-yl}-2-(4-methylphenoxy)ethanone
1-{4-[(3,4-dimethoxyphenyl)carbonyl]piperazinyl}-2-(4-methylphenoxy)ethan-1-one
488088-62-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04443373 [DBID]
NCGC00098742-01 [DBID]
ZINC00782974 [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: 625.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 332.2±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 23.93
    ACD/KOC (pH 5.5): 337.83
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 23.93
    ACD/KOC (pH 7.4): 337.83
    Polar Surface Area: 68 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 329.5±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) =  1.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  540.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  231.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
        Subcooled liquid VP: 2.53E-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):  282.4
           log Kow used: 1.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  28.835 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.58E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.803E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.22  (KowWin est)
      Log Kaw used:  -13.455  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.675
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4285
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9610  (months      )
       Biowin4 (Primary Survey Model) :   3.8465  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5938
       Biowin6 (MITI Non-Linear Model):   0.3374
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4186
     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):  3.37E-007 Pa (2.53E-009 mm Hg)
      Log Koa (Koawin est  ): 14.675
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.89 
           Octanol/air (Koa) model:  116 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  98.2264 E-12 cm3/molecule-sec
          Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.307 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.903E+004
          Log Koc:  4.279 
    
     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 = 0.242 (BCF = 1.746)
           log Kow used: 1.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.362E+012  hours   (5.676E+010 days)
        Half-Life from Model Lake : 1.486E+013  hours   (6.192E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       4.67e-006       2.61         1000       
       Water     40.1            1.44e+003    1000       
       Soil      59.9            2.88e+003    1000       
       Sediment  0.0909          1.3e+004     0          
         Persistence Time: 1.36e+003 hr
    
    
    
    
                        

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