ChemSpider 2D Image | 1-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-2-(1-naphthyl)ethanone | C23H23ClN2O

1-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-2-(1-naphthyl)ethanone

  • Molecular FormulaC23H23ClN2O
  • Average mass378.895 Da
  • Monoisotopic mass378.149902 Da
  • ChemSpider ID3763901

More details:

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

1-[4-(5-Chlor-2-methylphenyl)-1-piperazinyl]-2-(1-naphthyl)ethanon [German] [ACD/IUPAC Name]
1-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-2-(1-naphthyl)ethanone [ACD/IUPAC Name]
1-[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl]-2-(1-naphtyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-2-(1-naphthalenyl)- [ACD/Index Name]
1-(4-(5-CHLORO-2-METHYLPHENYL)PIPERAZINYL)-2-NAPHTHYLETHAN-1-ONE
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(naphthalen-1-yl)ethan-1-one
1-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
1-[4-(5-chloro-2-methylphenyl)piperazinyl]-2-naphthylethan-1-one
497060-44-3 [RN]
MFCD02662179 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 603.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 318.9±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3263.88
ACD/KOC (pH 5.5): 11393.42
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3265.74
ACD/KOC (pH 7.4): 11399.91
Polar Surface Area: 24 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 307.1±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-011  (Modified Grain method)
    Subcooled liquid VP: 9.47E-009 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):  0.1212
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.118E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4990
   Biowin2 (Non-Linear Model)     :   0.0593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6965  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2203
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1368
 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):  1.26E-006 Pa (9.47E-009 mm Hg)
  Log Koa (Koawin est  ): 16.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38 
       Octanol/air (Koa) model:  5.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.6781 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.247E+005
      Log Koc:  5.511 

 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 = 3.387 (BCF = 2436)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.809E+009  hours   (2.004E+008 days)
    Half-Life from Model Lake : 5.246E+010  hours   (2.186E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       4.25e-005       1.13         1000       
   Water     2.34            4.32e+003    1000       
   Soil      75.6            8.64e+003    1000       
   Sediment  22.1            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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