ChemSpider 2D Image | flumorph | C21H22FNO4

flumorph

  • Molecular FormulaC21H22FNO4
  • Average mass371.402 Da
  • Monoisotopic mass371.153290 Da
  • ChemSpider ID9232914

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dimethoxyphenyl)-3-(4-fluorophenyl)-1-(4-morpholinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3,4-Diméthoxyphényl)-3-(4-fluorophényl)-1-(4-morpholinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-3-(4-fluorphenyl)-1-(4-morpholinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(E)-flumorph
211867-47-9 [RN]
2-Propen-1-one, 3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-(4-morpholinyl)-, (2E)- [ACD/Index Name]
4-[3-(3,4-Dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-2-propenyl]morpholine
flumorph
(2E)-3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-(morpholin-4-yl)prop-2-en-1-one
(E)-3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An <locant>alpha</locant>,<locant>beta</locant>-unsaturated monocarboxylic acid amide resulting from the formal condensation of (2<stereo>E</stereo>)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. ChEBI CHEBI:83430
      An enamide resulting from the formal condensation of (2E)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83430, CHEBI:83430

    • Bio Activity:

      Antifungal MedChem Express HY-17521
      Anti-infection MedChem Express HY-17521
      Anti-infection; MedChem Express HY-17521
      Flumorph(SYP-L190) is a carboxylic acid amide (CAA) fungicide. MedChem Express
      Flumorph(SYP-L190) is a carboxylic acid amide (CAA) fungicide.; IC50 value:; Target: Fungicide agent; Flumorph did not inhibit the synthesis of cell wall materials, but disturbed the polar deposition of newly synthesized cell wall materials during cystospore germination and hyphal growth. MedChem Express HY-17521
      Flumorph(SYP-L190) is a carboxylic acid amide (CAA) fungicide.;IC50 value:;Target: Fungicide agentFlumorph did not inhibit the synthesis of cell wall materials, but disturbed the polar deposition of newly synthesized cell wall materials during cystospore germination and hyphal growth. In flumorph-treated hyphae, the most characteristic change was the development of periodic swelling (beaded morphology) and the disruption of tip growth. Upon removing flumorph, normal tip growth and organized F-actin were observed again [1]. Flumorph had induced systemic genotoxicity in mammals as it caused DNA damage in all tested vital organs, especially in brain and spleen [2]. MedChem Express HY-17521

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.3±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.77
ACD/KOC (pH 5.5): 423.04
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.77
ACD/KOC (pH 7.4): 423.04
Polar Surface Area: 48 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 307.3±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  105.4
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.670E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -13.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1127
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7923  (months      )
   Biowin4 (Primary Survey Model) :   3.6753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2866
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0137
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 15.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6799 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9732
      Log Koc:  3.988 

 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 = 0.778 (BCF = 5.996)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.052E+011  hours   (2.938E+010 days)
    Half-Life from Model Lake : 7.693E+012  hours   (3.206E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.3e-007        0.749        1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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