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Search term: MF = 'C_{12}H_{12}F_{3}NO_{2}'
ChemSpider 2D Image | N-[4-(Trifluoromethyl)phenyl]tetrahydro-2-furancarboxamide | C12H12F3NO2

N-[4-(Trifluoromethyl)phenyl]tetrahydro-2-furancarboxamide

  • Molecular FormulaC12H12F3NO2
  • Average mass259.224 Da
  • Monoisotopic mass259.082001 Da
  • ChemSpider ID2243146

More details:

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

2-Furancarboxamide, tetrahydro-N-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[4-(Trifluormethyl)phenyl]tetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
N-[4-(Trifluoromethyl)phenyl]tetrahydro-2-furancarboxamide [ACD/IUPAC Name]
N-[4-(Trifluorométhyl)phényl]tétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
2-Furancarboxamide, tetrahydro-N-[4-(trifluoromethyl)phenyl]- (9CI)
774589-87-6 [RN]
MFCD04807047
N-[4-(TRIFLUOROMETHYL)PHENYL]OXOLANE-2-CARBOXAMIDE
N-[4-(trifluoromethyl)phenyl]tetrahydrofuran-2-carboxamide
Tetrahydro-furan-2-carboxylic acid (4-trifluoromethyl-phenyl)-amide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 391.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 190.8±27.9 °C
    Index of Refraction: 1.525
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.66
    ACD/KOC (pH 5.5): 493.73
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.66
    ACD/KOC (pH 7.4): 493.73
    Polar Surface Area: 38 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 191.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-006  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  131.3
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -7.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0335
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0505  (months      )
   Biowin4 (Primary Survey Model) :   3.3950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2257
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6914
 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):  0.00863 Pa (6.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000348 
       Octanol/air (Koa) model:  0.00525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  0.296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4083 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.1
      Log Koc:  2.272 

 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 = 19.38)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+006  hours   (9.029E+004 days)
    Half-Life from Model Lake : 2.364E+007  hours   (9.85E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00246         13.2         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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