ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)(1,2-dihydro-5-acenaphthylenyl)methanone | C24H24N2O

(4-Benzyl-1-piperazinyl)(1,2-dihydro-5-acenaphthylenyl)methanone

  • Molecular FormulaC24H24N2O
  • Average mass356.460 Da
  • Monoisotopic mass356.188873 Da
  • ChemSpider ID1101396

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

(4-Benzyl-1-piperazinyl)(1,2-dihydro-5-acenaphthylenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)(1,2-dihydro-5-acenaphthylenyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)(1,2-dihydro-5-acénaphtylényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1,2-dihydro-5-acenaphthylenyl)[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-benzylpiperazin-1-yl)(1,2-dihydroacenaphthylen-5-yl)methanone
(4-benzylpiperazin-1-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone
1-benzyl-4-(1,2-dihydro-5-acenaphthylenylcarbonyl)piperazine
1-benzyl-4-(1,2-dihydroacenaphthylen-5-ylcarbonyl)piperazine
1-benzyl-4-(1,2-dihydroacenaphthylene-5-carbonyl)piperazine
694447-39-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/41818196 [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: 559.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 250.1±22.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 330.50
    ACD/KOC (pH 5.5): 1718.32
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 789.71
    ACD/KOC (pH 7.4): 4105.83
    Polar Surface Area: 24 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 289.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.9E-008 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):  1
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7108
   Biowin2 (Non-Linear Model)     :   0.5534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1244  (months      )
   Biowin4 (Primary Survey Model) :   3.2558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1719
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1606
 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):  5.2E-006 Pa (3.9E-008 mm Hg)
  Log Koa (Koawin est  ): 15.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.7743 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.599 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.102E+006
      Log Koc:  6.042 

 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 = 2.684 (BCF = 482.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+009  hours   (1.003E+008 days)
    Half-Life from Model Lake : 2.627E+010  hours   (1.095E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       6.64e-005       0.583        1000       
   Water     7.92            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.05            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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