ChemSpider 2D Image | 2-({1-[(2E)-3-Phenyl-2-propenoyl]-4-piperidinyl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione | C27H24N2O3

2-({1-[(2E)-3-Phenyl-2-propenoyl]-4-piperidinyl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC27H24N2O3
  • Average mass424.491 Da
  • Monoisotopic mass424.178680 Da
  • ChemSpider ID4506640

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[[1-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-4-piperidinyl]methyl]- [ACD/Index Name]
2-({1-[(2E)-3-Phenyl-2-propenoyl]-4-piperidinyl}methyl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-({1-[(2E)-3-Phényl-2-propenoyl]-4-pipéridinyl}méthyl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-({1-[(2E)-3-Phenyl-2-propenoyl]-4-piperidinyl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-({1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
(E)-2-((1-cinnamoylpiperidin-4-yl)methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-((1-cinnamoylpiperidin-4-yl)methyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione
2-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
3-({1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}methyl)-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
326007-83-4 [RN]

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

BIM-0002793.P001 [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: 669.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 308.0±18.0 °C
    Index of Refraction: 1.686
    Molar Refractivity: 124.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 438.41
    ACD/KOC (pH 5.5): 2708.10
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 438.41
    ACD/KOC (pH 7.4): 2708.10
    Polar Surface Area: 58 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 327.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-016  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  0.01793
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -14.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8837
   Biowin2 (Non-Linear Model)     :   0.8132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2289  (months      )
   Biowin4 (Primary Survey Model) :   3.4456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1806
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1250
 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):  6.28E-011 Pa (4.71E-013 mm Hg)
  Log Koa (Koawin est  ): 19.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E+004 
       Octanol/air (Koa) model:  5.16E+006 
   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 =  80.4394 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.0994 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.197E+005
      Log Koc:  5.342 

 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 = 2.879 (BCF = 757.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.324E+013  hours   (9.684E+011 days)
    Half-Life from Model Lake : 2.536E+014  hours   (1.056E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.000925        2.85         1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  10.3            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

    Click to predict properties on the Chemicalize site


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