ChemSpider 2D Image | 2-[2-(4-Benzhydryl-piperazin-1-yl)-1-methyl-2-oxo-ethyl]-isoindole-1,3-dione | C28H27N3O3

2-[2-(4-Benzhydryl-piperazin-1-yl)-1-methyl-2-oxo-ethyl]-isoindole-1,3-dione

  • Molecular FormulaC28H27N3O3
  • Average mass453.532 Da
  • Monoisotopic mass453.205231 Da
  • ChemSpider ID2120348

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[4-(diphenylmethyl)-1-piperazinyl]-1-methyl-2-oxoethyl]- [ACD/Index Name]
2-[2-(4-Benzhydryl-piperazin-1-yl)-1-methyl-2-oxo-ethyl]-isoindole-1,3-dione
2-{1-[4-(Diphenylmethyl)-1-piperazinyl]-1-oxo-2-propanyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{1-[4-(Diphenylmethyl)-1-piperazinyl]-1-oxo-2-propanyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{1-[4-(Diphénylméthyl)-1-pipérazinyl]-1-oxo-2-propanyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{1-[4-(diphenylmethyl)piperazin-1-yl]-1-oxopropan-2-yl}-1H-isoindole-1,3(2H)-dione
2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
2-{2-[4-(diphenylmethyl)-1-piperazinyl]-1-methyl-2-oxoethyl}-1H-isoindole-1,3(2H)-dione
2-{2-[4-(diphenylmethyl)piperazin-1-yl]-1-methyl-2-oxoethyl}-1H-isoindole-1,3(2H)-dione
2-{2-[4-(diphenylmethyl)piperazinyl]-1-methyl-2-oxoethyl}benzo[c]azoline-1,3-dione
More...

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

BAS 01508296 [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: 612.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 259.8±23.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 128.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 299.59
    ACD/KOC (pH 5.5): 1868.07
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 421.95
    ACD/KOC (pH 7.4): 2631.00
    Polar Surface Area: 61 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 355.1±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-016  (Modified Grain method)
    Subcooled liquid VP: 4.43E-013 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):  1.352
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5314 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 :   8.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -16.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7927
   Biowin2 (Non-Linear Model)     :   0.6536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9319  (months      )
   Biowin4 (Primary Survey Model) :   3.1206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4614
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3987
 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):  5.91E-011 Pa (4.43E-013 mm Hg)
  Log Koa (Koawin est  ): 20.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E+004 
       Octanol/air (Koa) model:  2.53E+007 
   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 = 161.3274 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 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    :  2.961E+005
      Log Koc:  5.471 

 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 = 2.023 (BCF = 105.4)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+015  hours   (6.313E+013 days)
    Half-Life from Model Lake : 1.653E+016  hours   (6.887E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       1.78e-005       1.59         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement