ChemSpider 2D Image | MFCD01033795 | C14H17ClN2O

MFCD01033795

  • Molecular FormulaC14H17ClN2O
  • Average mass264.751 Da
  • Monoisotopic mass264.102936 Da
  • ChemSpider ID708669

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophenyl)-1-(4-methyl-1-piperazinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Chlorophényl)-1-(4-méthyl-1-pipérazinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorphenyl)-1-(4-methyl-1-piperazinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-chlorophenyl)-1-(4-methyl-1-piperazinyl)-, (2E)- [ACD/Index Name]
MFCD01033795
(2E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
(2E)-3-(4-chlorophenyl)-1-(4-methylpiperazinyl)prop-2-en-1-one
(2Z)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
1-[3-(4-chlorophenyl)acryloyl]-4-methylpiperazine
1164473-11-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00472576 [DBID]
BIM-0023346.P001 [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: 438.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.7±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 15.23
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.18
ACD/KOC (pH 7.4): 240.33
Polar Surface Area: 24 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 220.6±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  653.9
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11833 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 :   2.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -10.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4440
   Biowin2 (Non-Linear Model)     :   0.0913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0985  (months      )
   Biowin4 (Primary Survey Model) :   3.2178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0970
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2973
 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):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 12.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  1.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.0827 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 136.7427 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.957 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.939 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): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6158
      Log Koc:  3.789 

 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 = 0.631 (BCF = 4.273)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.477E+009  hours   (1.449E+008 days)
    Half-Life from Model Lake : 3.793E+010  hours   (1.58E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.34e-006       1.78         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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