ChemSpider 2D Image | 1-(4-Benzyl-1-piperazinyl)-2-(3,5-dimethylphenoxy)ethanone | C21H26N2O2

1-(4-Benzyl-1-piperazinyl)-2-(3,5-dimethylphenoxy)ethanone

  • Molecular FormulaC21H26N2O2
  • Average mass338.443 Da
  • Monoisotopic mass338.199432 Da
  • ChemSpider ID836109

More details:

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

1-(4-Benzyl-1-piperazinyl)-2-(3,5-dimethylphenoxy)ethanon [German] [ACD/IUPAC Name]
1-(4-Benzyl-1-piperazinyl)-2-(3,5-dimethylphenoxy)ethanone [ACD/IUPAC Name]
1-(4-Benzyl-1-pipérazinyl)-2-(3,5-diméthylphénoxy)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,5-dimethylphenoxy)-1-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethylphenoxy)ethan-1-one
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethylphenoxy)ethanone
1-benzyl-4-[(3,5-dimethylphenoxy)acetyl]piperazine
2-(3,5-dimethylphenoxy)-1-[4-benzylpiperazinyl]ethan-1-one
piperazine, 1-[(3,5-dimethylphenoxy)acetyl]-4-(phenylmethyl)-

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

IFLab1_006355 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 514.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 140.55
ACD/KOC (pH 5.5): 948.23
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 316.35
ACD/KOC (pH 7.4): 2134.22
Polar Surface Area: 33 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 299.1±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):  463.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  15.03
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.712 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -11.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9606
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9564  (months      )
   Biowin4 (Primary Survey Model) :   3.2218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1636
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3788
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.4195 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.860 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.56E+004
      Log Koc:  4.980 

 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 = 1.721 (BCF = 52.55)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.287E+010  hours   (9.529E+008 days)
    Half-Life from Model Lake : 2.495E+011  hours   (1.039E+010 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       1.46e-006       0.929        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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