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

    Click to predict properties on the Chemicalize site


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