ChemSpider 2D Image | 1-{3-nitrobenzoyl}-2,2,4,6-tetramethyl-4-phenyl-1,2,3,4-tetrahydroquinoline | C26H26N2O3

1-{3-nitrobenzoyl}-2,2,4,6-tetramethyl-4-phenyl-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC26H26N2O3
  • Average mass414.496 Da
  • Monoisotopic mass414.194336 Da
  • ChemSpider ID2374274

More details:

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

(3-Nitrophenyl)(2,2,4,6-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
(3-Nitrophényl)(2,2,4,6-tétraméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
(3-Nitrophenyl)(2,2,4,6-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
(3-nitrophenyl)(2,2,4,6-tetramethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)methanone
1-{3-nitrobenzoyl}-2,2,4,6-tetramethyl-4-phenyl-1,2,3,4-tetrahydroquinoline
Methanone, (3,4-dihydro-2,2,4,6-tetramethyl-4-phenyl-1(2H)-quinolinyl)(3-nitrophenyl)- [ACD/Index Name]
(3-Nitro-phenyl)-(2,2,4,6-tetramethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-methanone
(3-nitrophenyl)-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone
2,2,4,6-tetramethyl-1-(3-nitrobenzoyl)-4-phenyl-1,2,3,4-tetrahydroquinoline
332043-68-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12249230 [DBID]
BAS 00861780 [DBID]
EU-0006677 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 561.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.6±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 121.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 6.18
    ACD/BCF (pH 5.5): 29495.23
    ACD/KOC (pH 5.5): 55084.96
    ACD/LogD (pH 7.4): 6.18
    ACD/BCF (pH 7.4): 29495.23
    ACD/KOC (pH 7.4): 55084.96
    Polar Surface Area: 66 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 353.5±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.91E-009 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):  0.004561
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00063422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2702
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2857
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2718
 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):  2.55E-007 Pa (1.91E-009 mm Hg)
  Log Koa (Koawin est  ): 15.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8288 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.681E+005
      Log Koc:  5.670 

 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 = 4.121 (BCF = 1.321e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.963E+007  hours   (3.734E+006 days)
    Half-Life from Model Lake : 9.777E+008  hours   (4.074E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.00717         10.3         1000       
   Water     0.999           4.32e+003    1000       
   Soil      55.3            8.64e+003    1000       
   Sediment  43.7            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

    Click to predict properties on the Chemicalize site


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