ChemSpider 2D Image | (2E)-3-(4-Nitrophenyl)-1-(2,2,4,7-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)-2-propen-1-one | C28H28N2O3

(2E)-3-(4-Nitrophenyl)-1-(2,2,4,7-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)-2-propen-1-one

  • Molecular FormulaC28H28N2O3
  • Average mass440.534 Da
  • Monoisotopic mass440.209991 Da
  • ChemSpider ID4738572
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Nitrophenyl)-1-(2,2,4,7-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Nitrophényl)-1-(2,2,4,7-tétraméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Nitrophenyl)-1-(2,2,4,7-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-nitrophenyl)-1-(2,2,4,7-tetramethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)prop-2-en-1-one
2-Propen-1-one, 1-(3,4-dihydro-2,2,4,7-tetramethyl-4-phenyl-1(2H)-quinolinyl)-3-(4-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-nitrophenyl)-1-(2,2,4,7-tetramethyl-4-phenyl(1,2,3,4-tetrahydroquinolyl))prop-2-en-1-one
(E)-3-(4-nitrophenyl)-1-(2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl)prop-2-en-1-one
2,2,4,7-tetramethyl-1-[(2E)-3-(4-nitrophenyl)prop-2-enoyl]-4-phenyl-1,2,3,4-tetrahydroquinoline
3-(4-Nitro-phenyl)-1-(2,2,4,7-tetramethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-propenone
378205-46-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 560.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.5±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 53724.65
ACD/KOC (pH 5.5): 84612.95
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 53726.00
ACD/KOC (pH 7.4): 84615.09
Polar Surface Area: 66 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 376.6±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
    Subcooled liquid VP: 3.9E-010 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):  0.001473
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.100E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2578
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5247  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3508
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4188
 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):  5.2E-008 Pa (3.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.7 
       Octanol/air (Koa) model:  1.65E+004 
   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 =  65.2024 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.8624 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.969 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.891 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    :  3.819E+006
      Log Koc:  6.582 

 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 = 4.416 (BCF = 2.609e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.729E+008  hours   (3.22E+007 days)
    Half-Life from Model Lake : 8.431E+009  hours   (3.513E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.00394         3.42         1000       
   Water     0.805           4.32e+003    1000       
   Soil      51.3            8.64e+003    1000       
   Sediment  47.9            3.89e+004    0          
     Persistence Time: 1.3e+004 hr




                    

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