ChemSpider 2D Image | 1-[4-(2,5-Dimethoxybenzyl)-1-piperazinyl]-2-phenylethanone | C21H26N2O3

1-[4-(2,5-Dimethoxybenzyl)-1-piperazinyl]-2-phenylethanone

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID866624

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

1-[4-(2,5-Dimethoxybenzyl)-1-piperazinyl]-2-phenylethanon [German] [ACD/IUPAC Name]
1-[4-(2,5-Dimethoxybenzyl)-1-piperazinyl]-2-phenylethanone [ACD/IUPAC Name]
1-[4-(2,5-Diméthoxybenzyl)-1-pipérazinyl]-2-phényléthanone [French] [ACD/IUPAC Name]
1-[4-(2,5-Dimethoxy-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
1-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-phenylethan-1-one
1-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-phenylethanone
Ethanone, 1-[4-[(2,5-dimethoxyphenyl)methyl]-1-piperazinyl]-2-phenyl- [ACD/Index Name]
1-(2,5-dimethoxybenzyl)-4-(phenylacetyl)piperazine
1-[4-(2,5-dimethoxybenzyl)piperazin-1-yl]-2-phenylethanone
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12782046 [DBID]
BAS 01042201 [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: 523.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.1±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 40.17
    ACD/KOC (pH 5.5): 391.87
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.57
    ACD/KOC (pH 7.4): 844.37
    Polar Surface Area: 42 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 306.8±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) =  2.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  475.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
        Subcooled liquid VP: 1.11E-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):  30.12
           log Kow used: 2.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  98.649 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.57E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.354E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.68  (KowWin est)
      Log Kaw used:  -13.836  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.516
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0303
       Biowin2 (Non-Linear Model)     :   0.9951
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9378  (months      )
       Biowin4 (Primary Survey Model) :   3.3444  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1240
       Biowin6 (MITI Non-Linear Model):   0.0349
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7642
     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):  1.48E-005 Pa (1.11E-007 mm Hg)
      Log Koa (Koawin est  ): 16.516
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.203 
           Octanol/air (Koa) model:  8.05E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.88 
           Mackay model           :  0.942 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 173.9004 E-12 cm3/molecule-sec
          Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.738 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.493E+004
          Log Koc:  4.653 
    
     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 = 1.361 (BCF = 22.98)
           log Kow used: 2.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.088E+012  hours   (1.287E+011 days)
        Half-Life from Model Lake : 3.368E+013  hours   (1.403E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.73  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.62  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       2.27e-008       1.48         1000       
       Water     12.8            1.44e+003    1000       
       Soil      87              2.88e+003    1000       
       Sediment  0.157           1.3e+004     0          
         Persistence Time: 2.5e+003 hr
    
    
    
    
                        

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