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E2012

Molecular FormulaC₂₅H₂₆FN₃O₂
Average mass419.491 Da
Monoisotopic mass419.200897 Da
ChemSpider ID9735561

- Double-bond stereo
- 1 of 1 defined stereocentres

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Names and Synonyms

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

(3E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-2-piperidinone [ACD/IUPAC Name]

(3E)-1-[(1S)-1-(4-Fluorophényl)éthyl]-3-[3-méthoxy-4-(4-méthyl-1H-imidazol-1-yl)benzylidène]-2-pipéridinone [French] [ACD/IUPAC Name]

(3E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one

(3E)-1-[(1S)-1-(4-Fluorphenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzyliden]-2-piperidinon [German] [ACD/IUPAC Name]

(3E)-1-[(1S)-1-(4-Fluorphenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzyliden]piperidin-2-on

2-Piperidinone, 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylene]-, (3E)- [ACD/Index Name]

3LSD4Y5F0F

870843-42-8 [RN]

E 2012

E2012

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E-2012

(3E)-1-(1S)-1-(4-fluoroph enyl)ethyl-3-3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenylmethylene-2-piperidinone

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylene]-2-piperidinone

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-3-{[3-METHOXY-4-(4-METHYL-1H-IMIDAZOL-1-YL)PHENYL]METHYLIDENE}PIPERIDIN-2-ONE

(3E)-1-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-3-{[3-METHOXY-4-(4-METHYLIMIDAZOL-1-YL)PHENYL]METHYLIDENE}PIPERIDIN-2-ONE

(e)-1-((1s)-1-(4-fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1h-imidazol-1-yl)benzylidene)piperidin-2-one

(E)-1-(1S)-1-(4-fluorophenyl)ethyl-3-3

(E)-1-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-3-[[3-METHOXY-4-(4-METHYL-1H-IMIDAZOL-1-YL)PHENYL]METHYLENE-2-PIPERIDINONE

(e)-1-[(1s)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1h-imidazol-1-yl)benzylidene]piperi

(E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one

(e)-1-[(is)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1h-imidazol-1 -y1) benzylidene]piperidin-2-one

(E)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene)-1-((S)-1-(4-fluorophenyl)ethyl)piperidin-2-one

(S,E)-1-(1-(4-fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene)piperidin-2-one

[870843-42-8] [RN]

2-Piperidinone,1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methyl-1H -imidazol-1-yl)phenyl]methylene]-, (3E)-

2-Piperidinone,1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylene]-, (3E)-

CID 11560787

E 2012|E-2012

E2012;E-2012

MFCD11042274 [MDL number]

UNII:3LSD4Y5F0F

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental Solubility:
  
  10 mM in DMSO MedChem Express HY-10016
  
  Soluble to 100 mM in 1eq. HCl and to 100 mM in DMSO Tocris Bioscience 5550

Miscellaneous

Bio Activity:

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

Density:	1.2±0.1 g/cm³
Boiling Point:	649.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	95.7±3.0 kJ/mol
Flash Point:	346.4±31.5 °C
Index of Refraction:	1.600
Molar Refractivity:	120.1±0.5 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	4.69
ACD/LogD (pH 5.5):	3.78
ACD/BCF (pH 5.5):	354.93
ACD/KOC (pH 5.5):	1809.16
ACD/LogD (pH 7.4):	4.16
ACD/BCF (pH 7.4):	846.69
ACD/KOC (pH 7.4):	4315.76
Polar Surface Area:	47 Å²
Polarizability:	47.6±0.5 10^-24cm³
Surface Tension:	41.5±7.0 dyne/cm
Molar Volume:	351.0±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-013  (Modified Grain method)
    Subcooled liquid VP: 7.96E-011 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):  0.08255
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -15.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1346
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6780  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0248
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3440
 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):  1.06E-008 Pa (7.96E-011 mm Hg)
  Log Koa (Koawin est  ): 20.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  283 
       Octanol/air (Koa) model:  4.03E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.1377 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  8.098E+005
      Log Koc:  5.908 

 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 = 3.311 (BCF = 2044)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.955E+013  hours   (2.065E+012 days)
    Half-Life from Model Lake : 5.406E+014  hours   (2.252E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       6.49e-007       0.854        1000       
   Water     2.52            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.3            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

Click to predict properties on the Chemicalize site

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E2012

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