ChemSpider 2D Image | (2E)-3-(4-Methoxyphenyl)-1-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propen-1-one | C21H21F3N2O2

(2E)-3-(4-Methoxyphenyl)-1-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propen-1-one

  • Molecular FormulaC21H21F3N2O2
  • Average mass390.399 Da
  • Monoisotopic mass390.155518 Da
  • ChemSpider ID1083788

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Methoxyphenyl)-1-{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Methoxyphenyl)-1-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Méthoxyphényl)-1-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-methoxyphenyl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}prop-2-en-1-one
(2E)-3-(4-methoxyphenyl)-1-{4-[3-(trifluoromethyl)phenyl]piperazinyl}prop-2-en-1-one
1-[3-(4-methoxyphenyl)acryloyl]-4-[3-(trifluoromethyl)phenyl]piperazine
3-(4-Methoxy-phenyl)-1-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-propenone
MFCD03396999

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

ZINC01114516 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 629.61
ACD/KOC (pH 5.5): 3508.75
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 629.75
ACD/KOC (pH 7.4): 3509.51
Polar Surface Area: 33 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 310.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-009  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  0.8084
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.114E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -10.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1781
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4563  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0046  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0027
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0987
 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):  3.85E-005 Pa (2.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7530 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.4130 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.369 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.331 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): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.002E+005
      Log Koc:  5.001 

 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 = 2.580 (BCF = 380.1)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.594E+009  hours   (1.081E+008 days)
    Half-Life from Model Lake :  2.83E+010  hours   (1.179E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       3.61e-006       2.48         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 8.33e+003 hr

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