ChemSpider 2D Image | 1-[1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)ethanone | C18H21FN2O2

1-[1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)ethanone

  • Molecular FormulaC18H21FN2O2
  • Average mass316.370 Da
  • Monoisotopic mass316.158691 Da
  • ChemSpider ID588260

More details:

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

1-[1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)ethanone [ACD/IUPAC Name]
1-[1-(3-Fluorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
1-[1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(morpholin-4-yl)ethanone
1-[1-(3-Fluorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)- [ACD/Index Name]
1-(1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-morpholinoethanone
1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(morpholin-4-yl)ethan-1-one
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethan-1-one
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone
112632-96-9 [RN]
More...

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

EU-0042787 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.1±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 87.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 103.51
ACD/KOC (pH 5.5): 922.62
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.41
ACD/KOC (pH 7.4): 1073.23
Polar Surface Area: 34 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 263.3±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-008  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  185.7
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5971.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -12.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6495
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6574  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0750
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5627
 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):  0.000403 Pa (3.02E-006 mm Hg)
  Log Koa (Koawin est  ): 15.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00745 
       Octanol/air (Koa) model:  1.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.212 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.2278 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.651 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4157
      Log Koc:  3.619 

 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 = 0.923 (BCF = 8.384)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+011  hours   (7.494E+009 days)
    Half-Life from Model Lake : 1.962E+012  hours   (8.176E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.51e-008       0.855        1000       
   Water     5.77            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.275           3.89e+004    0          
     Persistence Time: 7.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement