ChemSpider 2D Image | 1-(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-2-phenyl-ethanone | C19H26N2O

1-(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-2-phenyl-ethanone

  • Molecular FormulaC19H26N2O
  • Average mass298.422 Da
  • Monoisotopic mass298.204498 Da
  • ChemSpider ID2155910

More details:

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

1-(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-2-phenyl-ethanone
1-[4-(3-Cyclohexen-1-ylmethyl)-1-piperazinyl]-2-phenylethanon [German] [ACD/IUPAC Name]
1-[4-(3-Cyclohexen-1-ylmethyl)-1-piperazinyl]-2-phenylethanone [ACD/IUPAC Name]
1-[4-(3-Cyclohexén-1-ylméthyl)-1-pipérazinyl]-2-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-(3-cyclohexen-1-ylmethyl)-1-piperazinyl]-2-phenyl- [ACD/Index Name]
1-(3-cyclohexen-1-ylmethyl)-4-(phenylacetyl)piperazine
1-[4-(CYCLOHEX-3-EN-1-YLMETHYL)PIPERAZIN-1-YL]-2-PHENYLETHANONE
1-{4-[(CYCLOHEX-3-EN-1-YL)METHYL]PIPERAZIN-1-YL}-2-PHENYLETHAN-1-ONE

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

BAS 03050454 [DBID]
MLS000099144 [DBID]
SMR000070535 [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: 462.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 197.2±21.1 °C
Index of Refraction: 1.565
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 20.36
ACD/KOC (pH 5.5): 155.37
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 186.54
ACD/KOC (pH 7.4): 1423.53
Polar Surface Area: 24 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 273.9±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 2.58E-006 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):  17.16
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.494E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -9.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7931
   Biowin2 (Non-Linear Model)     :   0.8342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1778  (months      )
   Biowin4 (Primary Survey Model) :   3.2710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0638
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1091
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 13.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  5.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.7388 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.688E+004
      Log Koc:  4.939 

 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 = 1.882 (BCF = 76.22)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.774E+008  hours   (1.572E+007 days)
    Half-Life from Model Lake : 4.117E+009  hours   (1.715E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       1.82e-005       0.678        1000       
   Water     9.52            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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