ChemSpider 2D Image | (2E)-1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-(4-methylphenyl)-2-propen-1-one | C22H26N2O

(2E)-1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-(4-methylphenyl)-2-propen-1-one

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID784637

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-(4-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-(4-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(2,3-Diméthylphényl)-1-pipérazinyl]-3-(4-méthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-3-(4-methylphenyl)-, (2E)- [ACD/Index Name]
(2E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
(2E)-1-[4-(2,3-dimethylphenyl)piperazinyl]-3-(4-methylphenyl)prop-2-en-1-one
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
1-(2,3-dimethylphenyl)-4-[3-(4-methylphenyl)acryloyl]piperazine
1-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-3-p-tolyl-propenone
543723-07-5 [RN]
More...

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

AK-968/13027068 [DBID]
ZINC00474561 [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: 557.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 249.6±22.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 831.69
    ACD/KOC (pH 5.5): 4268.70
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 841.14
    ACD/KOC (pH 7.4): 4317.20
    Polar Surface Area: 24 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 301.7±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 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):  0.5458
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.298E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7572
   Biowin2 (Non-Linear Model)     :   0.6128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9265  (months      )
   Biowin4 (Primary Survey Model) :   3.0770  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0321
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2171
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 15.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.9364 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 268.5964 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.958 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.672 Min (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 =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.733E+004
      Log Koc:  4.941 

 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 = 3.040 (BCF = 1097)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.231E+008  hours   (3.846E+007 days)
    Half-Life from Model Lake : 1.007E+010  hours   (4.196E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       3.42e-005       0.931        1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  15              1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement