Found 853 results

Search term: MF = 'C_{15}H_{14}F_{3}NO_{3}'
ChemSpider 2D Image | 1-(5-Methyl-2-furyl)-3-{[4-(trifluoromethoxy)phenyl]amino}-1-propanone | C15H14F3NO3

1-(5-Methyl-2-furyl)-3-{[4-(trifluoromethoxy)phenyl]amino}-1-propanone

  • Molecular FormulaC15H14F3NO3
  • Average mass313.272 Da
  • Monoisotopic mass313.092590 Da
  • ChemSpider ID1239783

More details:

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

1-(5-Methyl-2-furyl)-3-{[4-(trifluormethoxy)phenyl]amino}-1-propanon [German] [ACD/IUPAC Name]
1-(5-Methyl-2-furyl)-3-{[4-(trifluoromethoxy)phenyl]amino}-1-propanone [ACD/IUPAC Name]
1-(5-Méthyl-2-furyl)-3-{[4-(trifluorométhoxy)phényl]amino}-1-propanone [French] [ACD/IUPAC Name]
1-(5-Methyl-2-furyl)-3-{[4-(trifluoromethoxy)phenyl]amino}propan-1-one
1-Propanone, 1-(5-methyl-2-furanyl)-3-[[4-(trifluoromethoxy)phenyl]amino]- [ACD/Index Name]
1-(5-methyl(2-furyl))-3-{[4-(trifluoromethoxy)phenyl]amino}propan-1-one
1-(5-Methyl-furan-2-yl)-3-(4-trifluoromethoxy-phenylamino)-propan-1-one
1-(5-methylfuran-2-yl)-3-{[4-(trifluoromethoxy)phenyl]amino}propan-1-one

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

A3578/0151892 [DBID]
ZINC01425417 [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: 416.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.6±28.7 °C
Index of Refraction: 1.530
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.14
ACD/KOC (pH 5.5): 2157.95
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 322.43
ACD/KOC (pH 7.4): 2173.37
Polar Surface Area: 51 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 240.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-006  (Modified Grain method)
    Subcooled liquid VP: 9.13E-005 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):  7.514
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.871E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -7.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0376
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7035  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1772
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5480
 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):  0.0122 Pa (9.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000246 
       Octanol/air (Koa) model:  0.0741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00882 
       Mackay model           :  0.0193 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.1550 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2115
      Log Koc:  3.325 

 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 = 1.287 (BCF = 19.36)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.734E+006  hours   (1.139E+005 days)
    Half-Life from Model Lake : 2.983E+007  hours   (1.243E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000644        1.53         1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.8             3.89e+004    0          
     Persistence Time: 7.56e+003 hr

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