ChemSpider 2D Image | (2E)-3-(2,4-Dimethoxyphenyl)-1-[4-(diphenylmethyl)piperazin-1-yl]prop-2-en-1-one | C28H30N2O3

(2E)-3-(2,4-Dimethoxyphenyl)-1-[4-(diphenylmethyl)piperazin-1-yl]prop-2-en-1-one

  • Molecular FormulaC28H30N2O3
  • Average mass442.549 Da
  • Monoisotopic mass442.225647 Da
  • ChemSpider ID1004172

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2,4-Dimethoxyphenyl)-1-[4-(diphenylmethyl)piperazin-1-yl]prop-2-en-1-one
2-propen-1-one, 3-(2,4-dimethoxyphenyl)-1-[4-(diphenylmethyl)-1-piperazinyl]-, (2E)-
(2E)-3-(2,4-dimethoxyphenyl)-1-[4-(diphenylmethyl)piperazinyl]prop-2-en-1-one
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
104690-82-6 [RN]
1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)acryloyl]piperazine
WUHFSCFYFBWCOF-JQIJEIRASA-N

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 624.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.4±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 132.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 857.84
    ACD/KOC (pH 5.5): 3997.57
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1176.15
    ACD/KOC (pH 7.4): 5480.90
    Polar Surface Area: 42 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 378.8±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-012  (Modified Grain method)
    Subcooled liquid VP: 4.92E-010 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):  0.2006
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48702 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 :   8.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.980E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -15.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0617
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8399  (months      )
   Biowin4 (Primary Survey Model) :   3.2907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0170
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0080
 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):  6.56E-008 Pa (4.92E-010 mm Hg)
  Log Koa (Koawin est  ): 20.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.7 
       Octanol/air (Koa) model:  2.77E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.2296 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 353.8896 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.926 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.761 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.262E+006
      Log Koc:  6.514 

 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 = 2.832 (BCF = 679.9)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+014  hours   (6.088E+012 days)
    Half-Life from Model Lake : 1.594E+015  hours   (6.641E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       1.08e-007       0.711        1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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