ChemSpider 2D Image | 1-Oxo-2-[(E)-2-(2,4,6-trimethoxyphenyl)vinyl]-1,2-dihydroquinolinium | C20H20NO4

1-Oxo-2-[(E)-2-(2,4,6-trimethoxyphenyl)vinyl]-1,2-dihydroquinolinium

  • Molecular FormulaC20H20NO4
  • Average mass338.377 Da
  • Monoisotopic mass338.138672 Da
  • ChemSpider ID4889844

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

1-Oxo-2-[(E)-2-(2,4,6-trimethoxyphenyl)vinyl]-1,2-dihydrochinolinium [German] [ACD/IUPAC Name]
1-Oxo-2-[(E)-2-(2,4,6-triméthoxyphényl)vinyl]-1,2-dihydroquinoléinium [French] [ACD/IUPAC Name]
1-Oxo-2-[(E)-2-(2,4,6-trimethoxyphenyl)vinyl]-1,2-dihydroquinolinium [ACD/IUPAC Name]
Quinolinium, 1,2-dihydro-1-oxo-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]- [ACD/Index Name]

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

NSC194806 [DBID]

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: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 48 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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  6.692
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -15.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9822
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3696
   Biowin6 (MITI Non-Linear Model):   0.0948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1335
 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):  6.07E-008 Pa (4.55E-010 mm Hg)
  Log Koa (Koawin est  ): 18.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.5 
       Octanol/air (Koa) model:  1.04E+006 
   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 = 333.3308 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 340.9308 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.104 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.588 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.474998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    80.598 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    60.448 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  8.098E+004
      Log Koc:  4.908 

 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 = 2.038 (BCF = 109.1)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.153E+013  hours   (2.147E+012 days)
    Half-Life from Model Lake : 5.622E+014  hours   (2.342E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       4.95e-007       0.49         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement