ChemSpider 2D Image | IU1 | C18H21FN2O

IU1

  • Molecular FormulaC18H21FN2O
  • Average mass300.371 Da
  • Monoisotopic mass300.163788 Da
  • ChemSpider ID588197

More details:






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

1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
1-[1-(4-Fluorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
1-[1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-pyrrolidin-1-yl-ethanone
1-[1-(4-Fluorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
314245-33-5 [RN]
Ethanone, 1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)- [ACD/Index Name]
IU1
MFCD01917473 [MDL number]
[314245-33-5]
1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Deubiquitinating Enzymes Tocris Bioscience 4088
      Enzymes Tocris Bioscience 4088
      Proteases Tocris Bioscience 4088
      Selective inhibitor of Usp14; inhibits the catalytic activity of proteasome-associated Usp14 in vitro (IC50 < 4 ?M). Stimulates proteasome activity and substrate degradation. Tocris Bioscience 4088
      Selective inhibitor of Usp14; inhibits the catalytic activity of proteasome-associated Usp14 in vitro (IC50 < 4 muM). Stimulates proteasome activity and substrate degradation. Tocris Bioscience 4088
      USP14 inhibitor Tocris Bioscience 4088

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.1±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.55
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 29.70
ACD/KOC (pH 7.4): 224.87
Polar Surface Area: 25 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 256.9±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-007  (Modified Grain method)
    Subcooled liquid VP: 7.34E-006 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):  19.48
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.452E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2945
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7015  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1211
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3054
 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):  0.000979 Pa (7.34E-006 mm Hg)
  Log Koa (Koawin est  ): 15.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0997 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.3949 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.143E+004
      Log Koc:  4.617 

 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 = 1.891 (BCF = 77.81)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+009  hours   (6.445E+007 days)
    Half-Life from Model Lake : 1.687E+010  hours   (7.031E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       1.19e-006       1.08         1000       
   Water     3.62            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  5               3.89e+004    0          
     Persistence Time: 8.54e+003 hr




                    

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