ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)(cyclobutyl)methanone | C16H22N2O

(4-Benzyl-1-piperazinyl)(cyclobutyl)methanone

  • Molecular FormulaC16H22N2O
  • Average mass258.359 Da
  • Monoisotopic mass258.173218 Da
  • ChemSpider ID559730

More details:

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

(4-Benzyl-1-piperazinyl)(cyclobutyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)(cyclobutyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)(cyclobutyl)méthanone [French] [ACD/IUPAC Name]
(4-Benzyl-piperazin-1-yl)-cyclobutyl-methanone
Methanone, cyclobutyl[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-benzylpiperazin-1-yl)(cyclobutyl)methanone
(4-BENZYLPIPERAZIN-1-YL)-CYCLOBUTYLMETHANONE
1-benzyl-4-(cyclobutylcarbonyl)piperazine
1-BENZYL-4-CYCLOBUTANECARBONYLPIPERAZINE
cyclobutyl 4-benzylpiperazinyl ketone
More...

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

ASN 08748047 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 408.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 175.5±19.1 °C
Index of Refraction: 1.588
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 8.59
ACD/KOC (pH 5.5): 115.46
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.59
ACD/KOC (pH 7.4): 370.96
Polar Surface Area: 24 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 225.2±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-006  (Modified Grain method)
    Subcooled liquid VP: 2.23E-005 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):  345.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5582.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7575
   Biowin2 (Non-Linear Model)     :   0.8330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1212
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8736
 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):  0.00297 Pa (2.23E-005 mm Hg)
  Log Koa (Koawin est  ): 12.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0352 
       Mackay model           :  0.0747 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8407 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.414E+004
      Log Koc:  4.150 

 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 = 0.913 (BCF = 8.187)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.239E+008  hours   (3.016E+007 days)
    Half-Life from Model Lake : 7.897E+009  hours   (3.291E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.26e-005       1.99         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement