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ChemSpider 2D Image | 2-[(4-Benzyl-1-piperazinyl)methyl]-3,4-dihydro-1(2H)-naphthalenone | C22H26N2O

2-[(4-Benzyl-1-piperazinyl)methyl]-3,4-dihydro-1(2H)-naphthalenone

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID9582028

More details:

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

1(2H)-Naphthalenone, 3,4-dihydro-2-[[4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-[(4-Benzyl-1-pipérazinyl)méthyl]-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
2-[(4-Benzyl-1-piperazinyl)methyl]-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
2-[(4-Benzyl-1-piperazinyl)methyl]-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydronaphthalen-1(2H)-one
2-(4-Benzyl-piperazin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CHEMBL425867

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 202.0±16.9 °C
Index of Refraction: 1.602
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 6.53
ACD/KOC (pH 5.5): 47.40
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 167.71
ACD/KOC (pH 7.4): 1218.26
Polar Surface Area: 24 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 293.3±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  77.78
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  296.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3674
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8751  (months      )
   Biowin4 (Primary Survey Model) :   2.7033  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2118
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0100
 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):  4.12E-005 Pa (3.09E-007 mm Hg)
  Log Koa (Koawin est  ): 14.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0728 
       Octanol/air (Koa) model:  203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.3908 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.468E+005
      Log Koc:  5.167 

 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 = 1.167 (BCF = 14.7)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+010  hours   (4.562E+008 days)
    Half-Life from Model Lake : 1.194E+011  hours   (4.977E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       2.21e-006       1.1          1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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