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ChemSpider 2D Image | 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl acetate | C21H24N2O3

4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl acetate

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID1254886

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

4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl acetate
4-{[4-(2,3-Dimethylphenyl)-1-piperazinyl]carbonyl}phenyl acetate [ACD/IUPAC Name]
4-{[4-(2,3-Dimethylphenyl)-1-piperazinyl]carbonyl}phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-{[4-(2,3-diméthylphényl)-1-pipérazinyl]carbonyl}phényle [French] [ACD/IUPAC Name]
Methanone, [4-(acetyloxy)phenyl][4-(2,3-dimethylphenyl)-1-piperazinyl]- [ACD/Index Name]
[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl] acetate
349625-11-2 [RN]
4-(4-(2,3-dimethylphenyl)piperazine-1-carbonyl)phenyl acetate
4-{[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl}phenyl acetate
4-{[4-(2,3-dimethylphenyl)piperazinyl]carbonyl}phenyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01456535 [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: 548.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.8±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.35
    ACD/KOC (pH 5.5): 1202.96
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.95
    ACD/KOC (pH 7.4): 1208.08
    Polar Surface Area: 50 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 300.0±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) =  3.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  477.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
        Subcooled liquid VP: 9.84E-008 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):  12.55
           log Kow used: 3.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  30.106 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.06E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.878E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.14  (KowWin est)
      Log Kaw used:  -11.363  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.503
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8682
       Biowin2 (Non-Linear Model)     :   0.9760
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1018  (months      )
       Biowin4 (Primary Survey Model) :   3.3486  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2689
       Biowin6 (MITI Non-Linear Model):   0.0609
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6060
     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):  1.31E-005 Pa (9.84E-008 mm Hg)
      Log Koa (Koawin est  ): 14.503
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.229 
           Octanol/air (Koa) model:  78.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.892 
           Mackay model           :  0.948 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 246.1025 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.522 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2896
          Log Koc:  3.462 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.680E+000  L/mol-sec
      Kb Half-Life at pH 8:       2.180  days   
      Kb Half-Life at pH 7:      21.796  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.715 (BCF = 51.9)
           log Kow used: 3.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.037E+010  hours   (4.321E+008 days)
        Half-Life from Model Lake : 1.131E+011  hours   (4.713E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.07  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.94  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       6.89e-006       1.04         1000       
       Water     10.1            1.44e+003    1000       
       Soil      89.5            2.88e+003    1000       
       Sediment  0.355           1.3e+004     0          
         Persistence Time: 2.73e+003 hr
    
    
    
    
                        

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