ChemSpider 2D Image | (4-Methyl-1-piperazinyl)phenylmethanone | C12H16N2O

(4-Methyl-1-piperazinyl)phenylmethanone

  • Molecular FormulaC12H16N2O
  • Average mass204.268 Da
  • Monoisotopic mass204.126266 Da
  • ChemSpider ID1255944

More details:

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

(4-Methyl-1-piperazinyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(4-Methyl-1-piperazinyl)(phenyl)methanone [ACD/IUPAC Name]
(4-Méthyl-1-pipérazinyl)(phényl)méthanone [French] [ACD/IUPAC Name]
(4-Methyl-1-piperazinyl)phenylmethanone
(4-Methylpiperazin-1-yl)(phenyl)methanone
7556-56-1 [RN]
Methanone, (4-methyl-1-piperazinyl)phenyl- [ACD/Index Name]
(4-Methyl-piperazin-1-yl)-phenyl-methanone
1-benzoyl-4-methylpiperazine
CHEMBL278954
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 328.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 140.1±18.3 °C
Index of Refraction: 1.559
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.07
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 45.15
Polar Surface Area: 24 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 185.6±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) =  0.31
    Log Kow (Exper. database match) =  0.35
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000345 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):  1024
       log Kow used: 0.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67540 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (exp database)
  Log Kaw used:  -9.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7833
   Biowin2 (Non-Linear Model)     :   0.9149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2666
   Biowin6 (MITI Non-Linear Model):   0.1469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6252
 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):  0.046 Pa (0.000345 mm Hg)
  Log Koa (Koawin est  ): 10.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  0.00434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00235 
       Mackay model           :  0.00519 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8306 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.1
      Log Koc:  2.669 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  3.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.699E+008  hours   (1.125E+007 days)
    Half-Life from Model Lake : 2.945E+009  hours   (1.227E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.27e-005       2.24         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

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