ChemSpider 2D Image | 2-(4-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}butyl)-1H-isoindole-1,3(2H)-dione | C23H24F3N3O2

2-(4-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}butyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC23H24F3N3O2
  • Average mass431.451 Da
  • Monoisotopic mass431.182068 Da
  • ChemSpider ID1421854

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[4-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]butyl]- [ACD/Index Name]
2-(4-{4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}butyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}butyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-{4-[3-(Trifluorométhyl)phényl]-1-pipérazinyl}butyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-{4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl}butyl)-1H-isoindole-1,3(2H)-dione
2-(4-(4-(3-(Trifluoromethyl)phenyl)piperazin-1-yl)butyl)isoindoline-1,3-dione
2-Pyrrol4-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-butylmorpho-isoindole-1,3-dione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.0±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 29.54
ACD/KOC (pH 5.5): 116.58
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1091.04
ACD/KOC (pH 7.4): 4305.44
Polar Surface Area: 44 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 335.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 3.05E-010 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):  0.1357
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45149 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 :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.811E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3888
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2231  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3748  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3467
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4532
 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):  4.07E-008 Pa (3.05E-010 mm Hg)
  Log Koa (Koawin est  ): 16.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.8 
       Octanol/air (Koa) model:  2.89E+003 
   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 =  83.8835 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.918E+004
      Log Koc:  4.593 

 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 = 3.049 (BCF = 1118)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.897E+009  hours   (3.29E+008 days)
    Half-Life from Model Lake : 8.615E+010  hours   (3.59E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00106         3.06         1000       
   Water     3.18            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  11.5            3.89e+004    0          
     Persistence Time: 8.92e+003 hr

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