ChemSpider 2D Image | FLURTAMONE | C18H14F3NO2

FLURTAMONE

  • Molecular FormulaC18H14F3NO2
  • Average mass333.305 Da
  • Monoisotopic mass333.097656 Da
  • ChemSpider ID82853

More details:

Featured data source
The Merck Index Online

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

(±)-5-(Methylamino)-2-phenyl-4-(3-(trifluoromethyl)phenyl)-3(2H)-furanone
3(2H)-Furanone, 5-(methylamino)-2-phenyl-4-(3-(trifluoromethyl)phenyl)-, (±)-
3(2H)-Furanone, 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-(Methylamino)-2-phenyl-4-(3-(trifluoromethyl)phenyl)furan-3(2H)-one
5-(Methylamino)-2-phenyl-4-[3-(trifluormethyl)phenyl]-3(2H)-furanon [German] [ACD/IUPAC Name]
5-(Methylamino)-2-phenyl-4-[3-(trifluormethyl)phenyl]furan-3(2H)-on
5-(Methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-3(2H)-furanone [ACD/IUPAC Name]
5-(Méthylamino)-2-phényl-4-[3-(trifluorométhyl)phényl]-3(2H)-furanone [French] [ACD/IUPAC Name]
5-(Methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one
96525-23-4 [RN]
More...

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

7543933 [DBID]
46286_RIEDEL [DBID]
RE 40885 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of furans that is furan-3(2<element>H</element>)-one which is substituted at positions 2, 4, and 5 by phenyl, <ital>m</ital>-(trifluoromethyl)phenyl, and methylamino groups, resp ectively. ChEBI CHEBI:138738
      A member of the class of furans that is furan-3(2H)-one which is substituted at positions 2, 4, and 5 by phenyl, m-(trifluoromethyl)phenyl, and methylamino groups, resp; ectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:138738
      A member of the class of furans that is furan-3(2H)-one which is substituted at positions 2, 4, and 5 by phenyl, m-(trifluoromethyl)phenyl, and methylamino groups, respectively. ChEBI CHEBI:138738

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.6±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 537.26
ACD/KOC (pH 5.5): 3129.73
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 538.82
ACD/KOC (pH 7.4): 3138.80
Polar Surface Area: 38 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 249.2±5.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-007  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  279.7
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.111 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.939E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0098
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9649  (months      )
   Biowin4 (Primary Survey Model) :   3.1087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0102
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3229
 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):  0.000844 Pa (6.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1595 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5188
      Log Koc:  3.715 

 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 = 1.512 (BCF = 32.53)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.325E+005  hours   (2.635E+004 days)
    Half-Life from Model Lake :   6.9E+006  hours   (2.875E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00823         1.37         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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