ChemSpider 2D Image | [4-(4-Chlorophenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl](2-methyl-3-nitrophenyl)methanone | C26H25ClN2O3

[4-(4-Chlorophenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl](2-methyl-3-nitrophenyl)methanone

  • Molecular FormulaC26H25ClN2O3
  • Average mass448.941 Da
  • Monoisotopic mass448.155365 Da
  • ChemSpider ID2631240

More details:

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

[4-(4-Chlorophényl)-2,2,4-triméthyl-3,4-dihydro-1(2H)-quinoléinyl](2-méthyl-3-nitrophényl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Chlorophenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl](2-methyl-3-nitrophenyl)methanone [ACD/IUPAC Name]
[4-(4-Chlorphenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-chinolinyl](2-methyl-3-nitrophenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-chlorophenyl)-3,4-dihydro-2,2,4-trimethyl-1(2H)-quinolinyl](2-methyl-3-nitrophenyl)- [ACD/Index Name]
[4-(4-Chloro-phenyl)-2,2,4-trimethyl-3,4-dihydro-2H-quinolin-1-yl]-(2-methyl-3-nitro-phenyl)-methanone
[4-(4-chlorophenyl)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl](2-methyl-3-nitrophenyl)methanone
[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-(2-methyl-3-nitrophenyl)methanone
377063-06-4 [RN]
4-(4-chlorophenyl)-2,2,4-trimethyl(1,2,3,4-tetrahydroquinolyl) 2-methyl-3-nitrophenyl ketone
4-(4-chlorophenyl)-2,2,4-trimethyl-1-(2-methyl-3-nitrobenzoyl)-1,2,3,4-tetrahydroquinoline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 576.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.3±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 126.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.97
    ACD/LogD (pH 5.5): 6.74
    ACD/BCF (pH 5.5): 77453.23
    ACD/KOC (pH 5.5): 109939.78
    ACD/LogD (pH 7.4): 6.74
    ACD/BCF (pH 7.4): 77453.23
    ACD/KOC (pH 7.4): 109939.78
    Polar Surface Area: 66 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 365.4±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-012  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  0.0007808
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -9.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0567
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2776  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3902
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7968
 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):  8.41E-008 Pa (6.31E-010 mm Hg)
  Log Koa (Koawin est  ): 16.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.7 
       Octanol/air (Koa) model:  4.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1720 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.901E+005
      Log Koc:  5.898 

 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 = 4.617 (BCF = 4.142e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+008  hours   (5.248E+006 days)
    Half-Life from Model Lake : 1.374E+009  hours   (5.725E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0125          13.4         1000       
   Water     0.722           4.32e+003    1000       
   Soil      50.6            8.64e+003    1000       
   Sediment  48.7            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

    Click to predict properties on the Chemicalize site


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