ChemSpider 2D Image | 3-Nitro-1-phenyl-4-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2(1H)-quinolinone | C28H26N4O3

3-Nitro-1-phenyl-4-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2(1H)-quinolinone

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID4662004
  • Double-bond stereo - Double-bond stereo


More details:






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

2(1H)-Quinolinone, 3-nitro-1-phenyl-4-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
3-Nitro-1-phenyl-4-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-Nitro-1-phényl-4-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Nitro-1-phenyl-4-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2(1H)-quinolinone [ACD/IUPAC Name]
3-nitro-1-phenyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}quinolin-2(1H)-one
3-nitro-1-phenyl-4-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]-2(1H)-quinolinone
3-nitro-1-phenyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-1,2-dihydroquinolin-2-one
4-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-3-nitro-1-phenylhydroquinolin-2-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 624.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.4±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 51.29
ACD/KOC (pH 5.5): 270.93
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 643.72
ACD/KOC (pH 7.4): 3400.37
Polar Surface Area: 73 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 348.0±5.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-015  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  0.3993
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -17.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5812
   Biowin2 (Non-Linear Model)     :   0.1452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4631
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3823
 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):  7.21E-010 Pa (5.41E-012 mm Hg)
  Log Koa (Koawin est  ): 21.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E+003 
       Octanol/air (Koa) model:  3.16E+008 
   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 = 270.4955 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 278.0955 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.470 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.692 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.035000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.860000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   234.575 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   119.065 Min (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    :  5.849E+006
      Log Koc:  6.767 

 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 = 2.074 (BCF = 118.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+016  hours   (6.951E+014 days)
    Half-Life from Model Lake :  1.82E+017  hours   (7.583E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       4.4e-008        0.764        1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.661           3.89e+004    0          
     Persistence Time: 7.72e+003 hr




                    

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