ChemSpider 2D Image | 2-[4-({4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione | C26H26F3N3O3

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

  • Molecular FormulaC26H26F3N3O3
  • Average mass485.498 Da
  • Monoisotopic mass485.192627 Da
  • ChemSpider ID2515594

More details:

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

1H-Isoindole-1,3(2H)-dione, hexahydro-2-[4-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]carbonyl]phenyl]- [ACD/Index Name]
2-[4-({4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}carbonyl)phenyl]hexahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-({4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[4-({4-[3-(Trifluorométhyl)phényl]-1-pipérazinyl}carbonyl)phényl]hexahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-(4-(3-(trifluoromethyl)phenyl)piperazine-1-carbonyl)phenyl)hexahydro-1H-isoindole-1,3(2H)-dione
2-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}phenyl)-octahydro-1H-isoindole-1,3-dione
2-[4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}carbonyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione
2-[4-({4-[3-(trifluoromethyl)phenyl]piperazinyl}carbonyl)phenyl]-4,5,6,7,3a,7a-hexahydroisoindole-1,3-dione
2-{4-[4-(3-Trifluoromethyl-phenyl)-piperazine-1-carbonyl]-phenyl}-hexahydro-isoindole-1,3-dione
728036-67-7 [RN]

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

A3881/0164963 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 704.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 380.1±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.92
ACD/KOC (pH 5.5): 885.09
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.94
ACD/KOC (pH 7.4): 885.29
Polar Surface Area: 61 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 362.8±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-015  (Modified Grain method)
    Subcooled liquid VP: 2.8E-012 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):  2.754
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.675E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0009
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3043  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3899
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4513
 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):  3.73E-010 Pa (2.8E-012 mm Hg)
  Log Koa (Koawin est  ): 16.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+003 
       Octanol/air (Koa) model:  2.5E+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 =  85.0059 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.510 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    :  2.667E+005
      Log Koc:  5.426 

 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 = 1.561 (BCF = 36.4)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.173E+011  hours   (2.572E+010 days)
    Half-Life from Model Lake : 6.734E+012  hours   (2.806E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.00271         3.02         1000       
   Water     7.48            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 5.97e+003 hr

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