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ChemSpider 2D Image | 1-Cinnamoyl-piperazine | C13H16N2O

1-Cinnamoyl-piperazine

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID4643055

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-1-(1-piperazinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-1-(1-piperazinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-Phényl-1-(1-pipérazinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-Phenyl-1-(piperazin-1-yl)prop-2-en-1-one
1-[(2E)-3-phenylprop-2-enoyl]piperazine
1-Cinnamoyl-piperazine
2-Propen-1-one, 3-phenyl-1-(1-piperazinyl)-, (2E)- [ACD/Index Name]
55486-27-6 [RN]
84935-37-5 [RN]
(2E)-3-phenyl-1-piperazinylprop-2-en-1-one
More...

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

CCRIS 4693 [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: 420.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.1±28.4 °C
Index of Refraction: 1.590
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.35
ACD/KOC (pH 7.4): 47.46
Polar Surface Area: 32 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 193.7±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-006  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  6477
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4785e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1366
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3610
   Biowin6 (MITI Non-Linear Model):   0.1805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4406
 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):  0.00781 Pa (5.86E-005 mm Hg)
  Log Koa (Koawin est  ): 12.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000384 
       Octanol/air (Koa) model:  0.265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.3615 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 133.0215 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.985 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.965 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3125
      Log Koc:  3.495 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.125E+009  hours   (2.136E+008 days)
    Half-Life from Model Lake : 5.591E+010  hours   (2.33E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.25e-006       1.83         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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