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Search term: WZWBUKYWFYASHW-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1-[4-(4-Ethylbenzyl)-1-piperazinyl]-2-phenylethanone | C21H26N2O

1-[4-(4-Ethylbenzyl)-1-piperazinyl]-2-phenylethanone

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID688413

More details:






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

1-[4-(4-Ethylbenzyl)-1-piperazinyl]-2-phenylethanon [German] [ACD/IUPAC Name]
1-[4-(4-Ethylbenzyl)-1-piperazinyl]-2-phenylethanone [ACD/IUPAC Name]
1-[4-(4-Éthylbenzyl)-1-pipérazinyl]-2-phényléthanone [French] [ACD/IUPAC Name]
1-[4-(4-Ethyl-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
Ethanone, 1-[4-[(4-ethylphenyl)methyl]-1-piperazinyl]-2-phenyl- [ACD/Index Name]
1-(4-ethylbenzyl)-4-(phenylacetyl)piperazine
1-[4-(4-ethylbenzyl)piperazin-1-yl]-2-phenylethanone
1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone
1-{4-[(4-ETHYLPHENYL)METHYL]PIPERAZIN-1-YL}-2-PHENYLETHAN-1-ONE
1-{4-[(4-ETHYLPHENYL)METHYL]PIPERAZIN-1-YL}-2-PHENYLETHANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050286 [DBID]
ChemDiv2_004061 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 205.4±21.1 °C
Index of Refraction: 1.587
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 88.91
ACD/KOC (pH 5.5): 594.10
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 321.36
ACD/KOC (pH 7.4): 2147.41
Polar Surface Area: 24 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 291.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-009  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  8.357
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.899E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8364
   Biowin2 (Non-Linear Model)     :   0.8643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0499  (months      )
   Biowin4 (Primary Survey Model) :   3.1678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2192
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2579
 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):  5.91E-005 Pa (4.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0243 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.719E+005
      Log Koc:  5.434 

 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 = 2.036 (BCF = 108.7)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.056E+009  hours   (2.94E+008 days)
    Half-Life from Model Lake : 7.697E+010  hours   (3.207E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.49e-006       1.93         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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