ChemSpider 2D Image | (4-Ethylphenyl)(2,2,2',2',4,4'-hexamethyl-1,2,3,4-tetrahydro-4,6'-biquinolin-1'(2'H)-yl)methanone | C33H38N2O

(4-Ethylphenyl)(2,2,2',2',4,4'-hexamethyl-1,2,3,4-tetrahydro-4,6'-biquinolin-1'(2'H)-yl)methanone

  • Molecular FormulaC33H38N2O
  • Average mass478.668 Da
  • Monoisotopic mass478.298401 Da
  • ChemSpider ID2350657

More details:

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

(4-Ethylphenyl)(2,2,2',2',4,4'-hexamethyl-1,2,3,4-tetrahydro-4,6'-bichinolin-1'(2'H)-yl)methanon [German] [ACD/IUPAC Name]
(4-Éthylphényl)(2,2,2',2',4,4'-hexaméthyl-1,2,3,4-tétrahydro-4,6'-biquinoléin-1'(2'H)-yl)méthanone [French] [ACD/IUPAC Name]
(4-Ethylphenyl)(2,2,2',2',4,4'-hexamethyl-1,2,3,4-tetrahydro-4,6'-biquinolin-1'(2'H)-yl)methanone [ACD/IUPAC Name]
Methanone, (4-ethylphenyl)(1,2,3,4-tetrahydro-2,2,2',2',4,4'-hexamethyl[4,6'-biquinolin]-1'(2'H)-yl)- [ACD/Index Name]
(4-ethylphenyl)-[2,2,4-trimethyl-6-(2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)quinolin-1-yl]methanone
(4-ethylphenyl)-[2,2,4-trimethyl-6-[(4R)-2,2,4-trimethyl-1,3-dihydroquinolin-4-yl]quinolin-1-yl]methanone
2,2,2',2',4,4'-hexamethyl-1'-(4-ethylbenzoyl)-1,1',2,2',3,4-hexahydro-3,6'-biquinoline
306320-56-9 [RN]
AC1MJNRE
AGN-PC-0K8O3S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36538018 [DBID]
BAS 00219408 [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: 621.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.6±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 148.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 8.29
    ACD/LogD (pH 5.5): 7.38
    ACD/BCF (pH 5.5): 226293.44
    ACD/KOC (pH 5.5): 223788.27
    ACD/LogD (pH 7.4): 7.46
    ACD/BCF (pH 7.4): 275463.44
    ACD/KOC (pH 7.4): 272413.94
    Polar Surface Area: 32 Å2
    Polarizability: 59.0±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 450.7±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) =  8.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-013  (Modified Grain method)
    Subcooled liquid VP: 7.98E-011 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):  8.928e-005
       log Kow used: 8.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3404e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.24  (KowWin est)
  Log Kaw used:  -9.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0011
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7253  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4767
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9344
 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):  1.06E-008 Pa (7.98E-011 mm Hg)
  Log Koa (Koawin est  ): 18.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  282 
       Octanol/air (Koa) model:  4.07E+005 
   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 = 159.9830 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  2.571E+007
      Log Koc:  7.410 

 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 = 3.106 (BCF = 1275)
       log Kow used: 8.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.004E+008  hours   (2.085E+007 days)
    Half-Life from Model Lake : 5.459E+009  hours   (2.274E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00351         0.893        1000       
   Water     0.737           4.32e+003    1000       
   Soil      40.8            8.64e+003    1000       
   Sediment  58.4            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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