ChemSpider 2D Image | (3Z)-3-(1-{[2-(Trifluoromethyl)phenyl]amino}ethylidene)dihydro-2(3H)-furanone | C13H12F3NO2

(3Z)-3-(1-{[2-(Trifluoromethyl)phenyl]amino}ethylidene)dihydro-2(3H)-furanone

  • Molecular FormulaC13H12F3NO2
  • Average mass271.235 Da
  • Monoisotopic mass271.082001 Da
  • ChemSpider ID2048897
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-3-(1-{[2-(Trifluormethyl)phenyl]amino}ethyliden)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3Z)-3-(1-{[2-(Trifluoromethyl)phenyl]amino}ethylidene)dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3Z)-3-(1-{[2-(Trifluorométhyl)phényl]amino}éthylidène)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, dihydro-3-[1-[[2-(trifluoromethyl)phenyl]amino]ethylidene]-, (3Z)- [ACD/Index Name]
(3Z)-3-(1-{[2-(trifluoromethyl)phenyl]amino}ethylidene)oxolan-2-one
3-((Z)-1-(2-(TRIFLUOROMETHYL)ANILINO)ETHYLIDENE)DIHYDRO-2-FURANONE
3-{(Z)-1-[2-(trifluoromethyl)anilino]ethylidene}dihydro-2-furanone
685108-57-0 [RN]
MFCD03617585 [MDL number]

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

ZINC04049843 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 374.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.4±27.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 63.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.13
    ACD/KOC (pH 5.5): 736.76
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.13
    ACD/KOC (pH 7.4): 736.76
    Polar Surface Area: 38 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 199.0±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) =  2.33
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  355.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  107.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.5E-005  (Modified Grain method)
        Subcooled liquid VP: 9.52E-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):  184.9
           log Kow used: 2.33 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  74.484 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.03E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.895E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.33  (KowWin est)
      Log Kaw used:  -5.376  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.706
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0384
       Biowin2 (Non-Linear Model)     :   0.0129
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0921  (months      )
       Biowin4 (Primary Survey Model) :   3.3026  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2161
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0288
     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):  0.0127 Pa (9.52E-005 mm Hg)
      Log Koa (Koawin est  ): 7.706
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000236 
           Octanol/air (Koa) model:  1.25E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00846 
           Mackay model           :  0.0186 
           Octanol/air (Koa) model:  0.000997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.7220 E-12 cm3/molecule-sec
          Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.806 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1386
          Log Koc:  3.142 
    
     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 = 1.092 (BCF = 12.36)
           log Kow used: 2.33 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       9363  hours   (390.1 days)
        Half-Life from Model Lake : 1.023E+005  hours   (4262 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.70  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.60  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0855          2.5          1000       
       Water     22.9            1.44e+003    1000       
       Soil      76.9            2.88e+003    1000       
       Sediment  0.145           1.3e+004     0          
         Persistence Time: 1.3e+003 hr
    
    
    
    
                        

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