ChemSpider 2D Image | 3-(4-Nitro-phenyl)-1-(2,2,4-trimethyl-2H-quinolin-1-yl)-propenone | C21H20N2O3

3-(4-Nitro-phenyl)-1-(2,2,4-trimethyl-2H-quinolin-1-yl)-propenone

  • Molecular FormulaC21H20N2O3
  • Average mass348.395 Da
  • Monoisotopic mass348.147400 Da
  • ChemSpider ID2372888

More details:

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

2-Propen-1-one, 3-(4-nitrophenyl)-1-(2,2,4-trimethyl-1(2H)-quinolinyl)- [ACD/Index Name]
3-(4-Nitrophenyl)-1-(2,2,4-trimethyl-1(2H)-chinolinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
3-(4-Nitrophényl)-1-(2,2,4-triméthyl-1(2H)-quinoléinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
3-(4-Nitrophenyl)-1-(2,2,4-trimethyl-1(2H)-quinolinyl)-2-propen-1-one [ACD/IUPAC Name]
3-(4-Nitro-phenyl)-1-(2,2,4-trimethyl-2H-quinolin-1-yl)-propenone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 237.0±28.4 °C
Index of Refraction: 1.625
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1381.94
ACD/KOC (pH 5.5): 6159.66
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1381.96
ACD/KOC (pH 7.4): 6159.79
Polar Surface Area: 66 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 289.0±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-010  (Modified Grain method)
    Subcooled liquid VP: 6.04E-008 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):  0.1833
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -9.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3029
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9933  (months      )
   Biowin4 (Primary Survey Model) :   3.2887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2322
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5028
 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):  8.05E-006 Pa (6.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  50 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0131 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 121.6731 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.078 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.055 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.700000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.871 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.538E+004
      Log Koc:  4.815 

 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 = 3.040 (BCF = 1098)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+008  hours   (5.24E+006 days)
    Half-Life from Model Lake : 1.372E+009  hours   (5.716E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.000718        1            1000       
   Water     6.77            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  15.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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