ChemSpider 2D Image | (2E)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(4-methylphenyl)-2-propen-1-one | C21H24N2O2

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

  • Molecular FormulaC21H24N2O2
  • Average mass336.427 Da
  • Monoisotopic mass336.183777 Da
  • ChemSpider ID762814
  • Double-bond stereo - Double-bond stereo


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

(2E)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(4-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(4-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(2-Méthoxyphényl)-1-pipérazinyl]-3-(4-méthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(4-methylphenyl)-, (2E)- [ACD/Index Name]
(2E)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
(E)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
(E)-1-[4-(2-methoxyphenyl)piperazino]-3-(p-tolyl)prop-2-en-1-one
1-(2-methoxyphenyl)-4-[3-(4-methylphenyl)acryloyl]piperazine
1-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-3-p-tolyl-propenone
1164455-35-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12164202 [DBID]
BIM-0036526.P001 [DBID]
MLS000666601 [DBID]
SMR000268262 [DBID]
ZINC00441574 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 553.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.32
ACD/KOC (pH 5.5): 1578.06
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.70
ACD/KOC (pH 7.4): 1580.98
Polar Surface Area: 33 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 293.2±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  3.899
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.134E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7788
   Biowin2 (Non-Linear Model)     :   0.8213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0137  (months      )
   Biowin4 (Primary Survey Model) :   3.2884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1472
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4705
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 15.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.0506 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 200.7106 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.639 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): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.322E+004
      Log Koc:  4.366 

 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 = 2.260 (BCF = 181.9)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+010  hours   (7.906E+008 days)
    Half-Life from Model Lake :  2.07E+011  hours   (8.624E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.98e-006       1.24         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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