ChemSpider 2D Image | N-[(1E)-1-(4-Fluorophenyl)-3-(4-morpholinyl)-3-oxo-1-propen-2-yl]-2-furamide | C18H17FN2O4

N-[(1E)-1-(4-Fluorophenyl)-3-(4-morpholinyl)-3-oxo-1-propen-2-yl]-2-furamide

  • Molecular FormulaC18H17FN2O4
  • Average mass344.337 Da
  • Monoisotopic mass344.117249 Da
  • ChemSpider ID4541812

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxamide, N-[(E)-2-(4-fluorophenyl)-1-(4-morpholinylcarbonyl)ethenyl]- [ACD/Index Name]
N-[(1E)-1-(4-Fluorophenyl)-3-(4-morpholinyl)-3-oxo-1-propen-2-yl]-2-furamide [ACD/IUPAC Name]
N-[(1E)-1-(4-Fluorophényl)-3-(4-morpholinyl)-3-oxo-1-propén-2-yl]-2-furamide [French] [ACD/IUPAC Name]
N-[(1E)-1-(4-Fluorphenyl)-3-(4-morpholinyl)-3-oxo-1-propen-2-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[(1E)-1-(4-FLUOROPHENYL)-3-(MORPHOLIN-4-YL)-3-OXOPROP-1-EN-2-YL]FURAN-2-CARBOXAMIDE
N-[2-(4-fluorophenyl)-1-(4-morpholinylcarbonyl)vinyl]-2-furamide

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

ZINC05101271 [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: 613.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.0±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.48
ACD/KOC (pH 5.5): 101.81
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.48
ACD/KOC (pH 7.4): 101.77
Polar Surface Area: 72 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 260.2±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  281.4
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -11.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1534
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9142  (months      )
   Biowin4 (Primary Survey Model) :   3.7655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1024
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7785
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  5.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7861 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2664
      Log Koc:  3.426 

 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 = 0.541 (BCF = 3.479)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.453E+010  hours   (1.022E+009 days)
    Half-Life from Model Lake : 2.675E+011  hours   (1.115E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.43e-005       1.85         1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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