ChemSpider 2D Image | (8E)-8-(2-Methoxybenzylidene)-1-methyl-2,4-diphenyl-5,6,7,8-tetrahydroquinolinium | C30H28NO

(8E)-8-(2-Methoxybenzylidene)-1-methyl-2,4-diphenyl-5,6,7,8-tetrahydroquinolinium

  • Molecular FormulaC30H28NO
  • Average mass418.549 Da
  • Monoisotopic mass418.216553 Da
  • ChemSpider ID4743976

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(8E)-8-(2-Methoxybenzyliden)-1-methyl-2,4-diphenyl-5,6,7,8-tetrahydrochinolinium [German] [ACD/IUPAC Name]
(8E)-8-(2-Méthoxybenzylidène)-1-méthyl-2,4-diphényl-5,6,7,8-tétrahydroquinoléinium [French] [ACD/IUPAC Name]
(8E)-8-(2-Methoxybenzylidene)-1-methyl-2,4-diphenyl-5,6,7,8-tetrahydroquinolinium [ACD/IUPAC Name]
Quinolinium, 5,6,7,8-tetrahydro-8-[(2-methoxyphenyl)methylene]-1-methyl-2,4-diphenyl-, (8E)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.46
ACD/KOC (pH 5.5): 456.63
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.46
ACD/KOC (pH 7.4): 456.63
Polar Surface Area: 13 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-012  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  5.18e-005
       log Kow used: 8.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.97  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9910
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1853  (months      )
   Biowin4 (Primary Survey Model) :   3.2622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2238
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  5.04E-008 Pa (3.78E-010 mm Hg)
  Log Koa (Koawin est  ): 16.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.5 
       Octanol/air (Koa) model:  4.59E+003 
   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 = 119.8472 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  2.287E+008
      Log Koc:  8.359 

 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 = 2.118 (BCF = 131.1)
       log Kow used: 8.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.818E+005  hours   (4.091E+004 days)
    Half-Life from Model Lake : 1.071E+007  hours   (4.463E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00158         0.156        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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