ChemSpider 2D Image | 1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-furoyl)-1-piperazinyl]-2,5-pyrrolidinedione | C20H17ClF3N3O4

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-furoyl)-1-piperazinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC20H17ClF3N3O4
  • Average mass455.815 Da
  • Monoisotopic mass455.085968 Da
  • ChemSpider ID2222953

More details:

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

1-[4-Chlor-3-(trifluormethyl)phenyl]-3-[4-(2-furoyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-furoyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[4-Chloro-3-(trifluorométhyl)phényl]-3-[4-(2-furoyl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-furoyl)piperazin-1-yl]pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-furanylcarbonyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-Chloro-3-trifluoromethyl-phenyl)-3-[4-(furan-2-carbonyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-furylcarbonyl)piperazinyl]azolidine-2,5-dione
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
587849-76-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 650.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.1±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 20.98
    ACD/KOC (pH 5.5): 305.28
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.51
    ACD/KOC (pH 7.4): 312.98
    Polar Surface Area: 74 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 304.5±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.12E-011 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):  349
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -13.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1674
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1633  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6678  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3834
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3421
 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):  8.16E-009 Pa (6.12E-011 mm Hg)
  Log Koa (Koawin est  ): 14.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  42.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7795 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.585E+004
      Log Koc:  4.200 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+012  hours   (7.398E+010 days)
    Half-Life from Model Lake : 1.937E+013  hours   (8.071E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000156        2.47         1000       
   Water     50.3            4.32e+003    1000       
   Soil      49.6            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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