ChemSpider 2D Image | 1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-2-ethyl-1-butanone | C18H28N2O

1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-2-ethyl-1-butanone

  • Molecular FormulaC18H28N2O
  • Average mass288.428 Da
  • Monoisotopic mass288.220154 Da
  • ChemSpider ID784077

More details:






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

1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-2-ethyl-1-butanon [German] [ACD/IUPAC Name]
1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-2-ethyl-1-butanone [ACD/IUPAC Name]
1-[4-(2,3-Diméthylphényl)-1-pipérazinyl]-2-éthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-ethyl- [ACD/Index Name]
1-(2,3-dimethylphenyl)-4-(2-ethylbutanoyl)piperazine
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
1-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-2-ethyl-butan-1-one
1-[4-(2,3-dimethylphenyl)piperazinyl]-2-ethylbutan-1-one
541533-48-6 [RN]
MFCD03366367

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

MLS000626967 [DBID]
SMR000272096 [DBID]
ZINC00473828 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 457.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 193.3±21.1 °C
Index of Refraction: 1.530
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 588.06
ACD/KOC (pH 5.5): 3327.52
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 596.73
ACD/KOC (pH 7.4): 3376.63
Polar Surface Area: 24 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 283.0±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-005 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):  3.586
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.826E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -8.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.6308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1031  (months      )
   Biowin4 (Primary Survey Model) :   3.2120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1313
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5895
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 12.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.8814 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7899
      Log Koc:  3.898 

 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 = 2.547 (BCF = 352.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.154E+006  hours   (2.981E+005 days)
    Half-Life from Model Lake : 7.804E+007  hours   (3.252E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000676        1            1000       
   Water     8.3             1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.24            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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