ChemSpider 2D Image | Cyclobutyl(4-phenyl-1-piperazinyl)methanone | C15H20N2O

Cyclobutyl(4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID187272

More details:

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

Cyclobutyl(4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
Cyclobutyl(4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
Cyclobutyl(4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Cyclobutyl-(4-phenyl-piperazin-1-yl)-methanone
Methanone, cyclobutyl(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-(cyclobutylcarbonyl)-4-phenylpiperazine
1-CYCLOBUTANECARBONYL-4-PHENYLPIPERAZINE
37012-01-4 [RN]
5-23-01-00164 [Beilstein]
55073-95-5 [RN]
More...

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

ASN 05674410 [DBID]
BRN 0802633 [DBID]
ZINC01357150 [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: 425.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 193.1±19.1 °C
Index of Refraction: 1.588
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.06
ACD/KOC (pH 5.5): 580.00
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.42
ACD/KOC (pH 7.4): 583.98
Polar Surface Area: 24 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 211.0±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-006  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  179.4
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3716.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.075E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -8.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7642
   Biowin2 (Non-Linear Model)     :   0.8589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2187
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8663
 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):  0.00564 Pa (4.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000532 
       Octanol/air (Koa) model:  0.0525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0189 
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.8642 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1740
      Log Koc:  3.241 

 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 = 1.240 (BCF = 17.37)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+007  hours   (1.006E+006 days)
    Half-Life from Model Lake : 2.634E+008  hours   (1.098E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000318        1.31         1000       
   Water     15.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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