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Search term: MF = 'C_{15}H_{14}F_{3}NO_{3}'
ChemSpider 2D Image | 3-(Tetrahydro-2-furanyl)-1-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione | C15H14F3NO3

3-(Tetrahydro-2-furanyl)-1-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

  • Molecular FormulaC15H14F3NO3
  • Average mass313.272 Da
  • Monoisotopic mass313.092590 Da
  • ChemSpider ID2154366

More details:

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

2,5-Pyrrolidinedione, 3-(tetrahydro-2-furanyl)-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-(Tetrahydro-2-furanyl)-1-[3-(trifluormethyl)phenyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(Tetrahydro-2-furanyl)-1-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(Tétrahydro-2-furanyl)-1-[3-(trifluorométhyl)phényl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(Tetrahydro-furan-2-yl)-1-(3-trifluoromethyl-phenyl)-pyrrolidine-2,5-dione
3-(tetrahydrofuran-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
(3S)-3-[(2R)-oxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
330951-10-5 [RN]
3-tetrahydrofuran-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01317526 [DBID]
ChemDiv3_001212 [DBID]
EU-0037810 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 481.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.8±28.7 °C
    Index of Refraction: 1.536
    Molar Refractivity: 69.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.66
    ACD/KOC (pH 5.5): 163.21
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.66
    ACD/KOC (pH 7.4): 163.21
    Polar Surface Area: 47 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 223.9±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-009  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  468.4
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.744E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2694
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9852  (months      )
   Biowin4 (Primary Survey Model) :   3.1116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0296
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2040
 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):  6.23E-005 Pa (4.67E-007 mm Hg)
  Log Koa (Koawin est  ): 8.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0482 
       Octanol/air (Koa) model:  0.00013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3884 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  299.8
      Log Koc:  2.477 

 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 = 0.509 (BCF = 3.227)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.025E+005  hours   (2.51E+004 days)
    Half-Life from Model Lake : 6.573E+006  hours   (2.739E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0413          4.9          1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.6            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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