ChemSpider 2D Image | (2E)-1-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-3-[4-(4-fluorobenzyl)-1-piperazinyl]-2-propen-1-one | C20H25FN4O

(2E)-1-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-3-[4-(4-fluorobenzyl)-1-piperazinyl]-2-propen-1-one

  • Molecular FormulaC20H25FN4O
  • Average mass356.437 Da
  • Monoisotopic mass356.201233 Da
  • ChemSpider ID4880102

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-3-[4-(4-fluorbenzyl)-1-piperazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-3-[4-(4-fluorobenzyl)-1-piperazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(1-Éthyl-5-méthyl-1H-pyrazol-4-yl)-3-[4-(4-fluorobenzyl)-1-pipérazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-3-[4-[(4-fluorophenyl)methyl]-1-piperazinyl]-, (2E)- [ACD/Index Name]
(2E)-1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-3-[4-(4-fluorobenzyl)piperazin-1-yl]prop-2-en-1-one
(2E)-1-(1-ETHYL-5-METHYL-1H-PYRAZOL-4-YL)-3-{4-[(4-FLUOROPHENYL)METHYL]PIPERAZIN-1-YL}PROP-2-EN-1-ONE
(2E)-1-(1-ETHYL-5-METHYLPYRAZOL-4-YL)-3-{4-[(4-FLUOROPHENYL)METHYL]PIPERAZIN-1-YL}PROP-2-EN-1-ONE
(2E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-{4-[(4-fluorophenyl)methyl]piperazinyl}prop-2-en-1-one
1-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-3-[4-(4-fluoro-benzyl)-piperazin-1-yl]-propenone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 102.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 17.28
ACD/KOC (pH 5.5): 185.92
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.24
ACD/KOC (pH 7.4): 648.16
Polar Surface Area: 41 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 304.5±7.0 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-009  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  626.3
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20788 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.437E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -12.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5812
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3976  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6802  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2425
 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):  5.32E-005 Pa (3.99E-007 mm Hg)
  Log Koa (Koawin est  ): 15.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.0805 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 219.6765 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.215E+004
      Log Koc:  4.345 

 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 = 0.231 (BCF = 1.702)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.52E+011  hours   (1.467E+010 days)
    Half-Life from Model Lake :  3.84E+012  hours   (1.6E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       4.15e-008       1.17         1000       
   Water     16              4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 3.96e+003 hr

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