ChemSpider 2D Image | 2,2,4-trimethyl-4-phenyl-1-(3,4,5-trimethoxybenzoyl)-3H-quinoline | C28H31NO4

2,2,4-trimethyl-4-phenyl-1-(3,4,5-trimethoxybenzoyl)-3H-quinoline

  • Molecular FormulaC28H31NO4
  • Average mass445.550 Da
  • Monoisotopic mass445.225311 Da
  • ChemSpider ID2149677

More details:

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

(3,4,5-Trimethoxyphenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
(3,4,5-Triméthoxyphényl)(2,2,4-triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
(3,4,5-Trimethoxyphenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
(3,4,5-trimethoxyphenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)methanone
2,2,4-trimethyl-4-phenyl-1-(3,4,5-trimethoxybenzoyl)-1,2,3,4-tetrahydroquinoline
2,2,4-trimethyl-4-phenyl-1-(3,4,5-trimethoxybenzoyl)-3H-quinoline
Methanone, (3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl)(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
(3,4,5-Trimethoxy-phenyl)-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-methanone
(3,4,5-trimethoxyphenyl)-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)methanone
3,4,5-trimethoxyphenyl 2,2,4-trimethyl-4-phenyl(1,2,3,4-tetrahydroquinolyl) ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01173446 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 581.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.5±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 130.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8707.74
    ACD/KOC (pH 5.5): 23002.47
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8707.74
    ACD/KOC (pH 7.4): 23002.47
    Polar Surface Area: 48 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 397.4±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-012  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.03834
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00059211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -10.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9015
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5837  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3467
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2952
 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):  2.05E-007 Pa (1.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  2.44E+003 
   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 = 110.0640 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 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    :  4.141E+005
      Log Koc:  5.617 

 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 = 3.463 (BCF = 2907)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+009  hours   (8.148E+007 days)
    Half-Life from Model Lake : 2.133E+010  hours   (8.888E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.000687        2.33         1000       
   Water     2.18            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  25.2            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

    Click to predict properties on the Chemicalize site


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