ChemSpider 2D Image | (2E)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one | C23H28N2O5

(2E)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID985731

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(2-Méthoxyphényl)-1-pipérazinyl]-3-(3,4,5-triméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
(2E)-1-[4-(2-methoxyphenyl)piperazinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
(E)-1-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE
(E)-1-[4-(2-methoxyphenyl)piperazino]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
1-(2-methoxyphenyl)-4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine
1-(o-Methoxyphenyl)-4-(3,4,5-trimethoxycinnamoyl)-piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03591119 [DBID]
ZINC00917631 [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: 620.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.1±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.38
ACD/KOC (pH 5.5): 437.61
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.42
ACD/KOC (pH 7.4): 438.22
Polar Surface Area: 60 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 348.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-011  (Modified Grain method)
    Subcooled liquid VP: 5.72E-009 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):  10.25
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0837
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4499
   Biowin6 (MITI Non-Linear Model):   0.0959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6126
 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):  7.63E-007 Pa (5.72E-009 mm Hg)
  Log Koa (Koawin est  ): 18.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93 
       Octanol/air (Koa) model:  3.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.8468 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 271.5068 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.645 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.364 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041E+005
      Log Koc:  5.018 

 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 = 1.462 (BCF = 28.96)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+014  hours   (4.674E+012 days)
    Half-Life from Model Lake : 1.224E+015  hours   (5.099E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       5.7e-009        0.921        1000       
   Water     8.35            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.148           3.89e+004    0          
     Persistence Time: 5.87e+003 hr

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