ChemSpider 2D Image | 3-Phenyl-1-(4-phenyl-1-piperazinyl)-1-propanone | C19H22N2O

3-Phenyl-1-(4-phenyl-1-piperazinyl)-1-propanone

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID592538

More details:






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

1-Propanone, 3-phenyl-1-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
3-Phenyl-1-(4-phenyl-1-piperazinyl)-1-propanon [German] [ACD/IUPAC Name]
3-Phenyl-1-(4-phenyl-1-piperazinyl)-1-propanone [ACD/IUPAC Name]
3-Phényl-1-(4-phényl-1-pipérazinyl)-1-propanone [French] [ACD/IUPAC Name]
1-phenyl-4-(3-phenylpropanoyl)piperazine
303066-54-8 [RN]
3-phenyl-1-(4-phenylpiperazin-1-yl)propan-1-one
3-Phenyl-1-(4-phenyl-piperazin-1-yl)-propan-1-one
3-phenyl-1-(4-phenylpiperazino)-1-propanone
3-phenyl-1-(4-phenylpiperazinyl)propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_005094 [DBID]
ZINC00044828 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 221.4±21.1 °C
Index of Refraction: 1.592
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.17
ACD/KOC (pH 5.5): 1661.60
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 223.65
ACD/KOC (pH 7.4): 1672.70
Polar Surface Area: 24 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 261.2±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-006 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):  15.56
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -9.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9231
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2087  (months      )
   Biowin4 (Primary Survey Model) :   3.2817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0329
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9004
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 13.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  4.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6924 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.973E+004
      Log Koc:  4.295 

 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 = 1.942 (BCF = 87.43)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.556E+008  hours   (1.065E+007 days)
    Half-Life from Model Lake : 2.789E+009  hours   (1.162E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       3.09e-005       1.27         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.674           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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