ChemSpider 2D Image | 2-({4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-9H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-9-one | C32H26N4O2

2-({4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-9H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-9-one

  • Molecular FormulaC32H26N4O2
  • Average mass498.574 Da
  • Monoisotopic mass498.205566 Da
  • ChemSpider ID17472618

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-9H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-9-on [German] [ACD/IUPAC Name]
2-({4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-9H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-9-one [ACD/IUPAC Name]
2-({4-[(2E)-3-Phényl-2-propén-1-yl]-1-pipérazinyl}carbonyl)-9H-benzo[c]indolo[3,2,1-ij][1,5]naphtyridin-9-one [French] [ACD/IUPAC Name]
9H-Benz[c]indolo[3,2,1-ij][1,5]naphthyridin-9-one, 2-[[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]carbonyl]- [ACD/Index Name]
(E)-2-(4-cinnamylpiperazine-1-carbonyl)-9H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-9-one
904504-15-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 712.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.2±3.0 kJ/mol
    Flash Point: 384.6±32.9 °C
    Index of Refraction: 1.714
    Molar Refractivity: 148.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 288.44
    ACD/KOC (pH 5.5): 975.08
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3199.68
    ACD/KOC (pH 7.4): 10816.53
    Polar Surface Area: 58 Å2
    Polarizability: 59.0±0.5 10-24cm3
    Surface Tension: 56.6±7.0 dyne/cm
    Molar Volume: 379.0±7.0 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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-018  (Modified Grain method)
    Subcooled liquid VP: 1.88E-014 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):  0.1941
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -17.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6987
   Biowin2 (Non-Linear Model)     :   0.3207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3805
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4524
 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):  2.51E-012 Pa (1.88E-014 mm Hg)
  Log Koa (Koawin est  ): 20.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+006 
       Octanol/air (Koa) model:  8.69E+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 = 190.9122 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 198.5122 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.647 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 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    :  5.772E+006
      Log Koc:  6.761 

 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 = 1.524 (BCF = 33.38)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.439E+016  hours   (1.016E+015 days)
    Half-Life from Model Lake : 2.661E+017  hours   (1.109E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.48e-005       1.01         1000       
   Water     7.65            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.164           3.89e+004    0          
     Persistence Time: 6.14e+003 hr

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