ChemSpider 2D Image | 1-[4-(1-Naphthoyl)-1-piperazinyl]-2,2-diphenylethanone | C29H26N2O2

1-[4-(1-Naphthoyl)-1-piperazinyl]-2,2-diphenylethanone

  • Molecular FormulaC29H26N2O2
  • Average mass434.529 Da
  • Monoisotopic mass434.199432 Da
  • ChemSpider ID916341

More details:

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

1-[4-(1-Naphthoyl)-1-piperazinyl]-2,2-diphenylethanon [German] [ACD/IUPAC Name]
1-[4-(1-Naphthoyl)-1-piperazinyl]-2,2-diphenylethanone [ACD/IUPAC Name]
1-[4-(1-Naphthoyl)piperazin-1-yl]-2,2-diphenylethanone
1-[4-(1-Naphtoyl)-1-pipérazinyl]-2,2-diphényléthanone [French] [ACD/IUPAC Name]
1-[4-(Naphthalene-1-carbonyl)-piperazin-1-yl]-2,2-diphenyl-ethanone
Ethanone, 1-[4-(1-naphthalenylcarbonyl)-1-piperazinyl]-2,2-diphenyl- [ACD/Index Name]
1-[4-(naphthalen-1-ylcarbonyl)piperazin-1-yl]-2,2-diphenylethanone
1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2,2-diphenylethanone
1-[4-(naphthylcarbonyl)piperazinyl]-2,2-diphenylethan-1-one
510718-35-1 [RN]

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

BAS 04443385 [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: 672.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 303.1±23.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 131.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3809.09
    ACD/KOC (pH 5.5): 12727.57
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3809.09
    ACD/KOC (pH 7.4): 12727.58
    Polar Surface Area: 41 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 355.5±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-014  (Modified Grain method)
    Subcooled liquid VP: 2.53E-011 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):  0.3907
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.020E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -12.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2718
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0996  (months      )
   Biowin4 (Primary Survey Model) :   3.5729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1185
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0470
 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):  3.37E-009 Pa (2.53E-011 mm Hg)
  Log Koa (Koawin est  ): 17.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  889 
       Octanol/air (Koa) model:  2.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.2379 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.495E+006
      Log Koc:  6.740 

 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 = 2.617 (BCF = 413.9)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.647E+011  hours   (1.103E+010 days)
    Half-Life from Model Lake : 2.888E+012  hours   (1.203E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00134         3.24         1000       
   Water     8.11            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.13            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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