ChemSpider 2D Image | (6-Methyl-3,4-dihydro-1(2H)-quinolinyl)(2,4,5-trimethoxyphenyl)methanone | C20H23NO4

(6-Methyl-3,4-dihydro-1(2H)-quinolinyl)(2,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID1255831

More details:






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

(6-Methyl-3,4-dihydro-1(2H)-chinolinyl)(2,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
(6-Méthyl-3,4-dihydro-1(2H)-quinoléinyl)(2,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
(6-Methyl-3,4-dihydro-1(2H)-quinolinyl)(2,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-6-methyl-1(2H)-quinolinyl)(2,4,5-trimethoxyphenyl)- [ACD/Index Name]
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
(6-Methyl-3,4-dihydro-2H-quinolin-1-yl)-(2,4,5-trimethoxy-phenyl)-methanone
(6-methyl-3,4-dihydroquinolin-1(2H)-yl)(2,4,5-trimethoxyphenyl)methanone
6-methyl(1,2,3,4-tetrahydroquinolyl) 2,4,5-trimethoxyphenyl ketone
C20H23NO4
MFCD03942687

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 530.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.4±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.32
ACD/KOC (pH 5.5): 1073.29
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.32
ACD/KOC (pH 7.4): 1073.29
Polar Surface Area: 48 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 292.6±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.67E-007 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):  4.589
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.346E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3002
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0664  (months      )
   Biowin4 (Primary Survey Model) :   3.6549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.2383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6472
 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):  3.56E-005 Pa (2.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0843 
       Octanol/air (Koa) model:  8.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.8968 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4580
      Log Koc:  3.661 

 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 = 2.169 (BCF = 147.6)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+008  hours   (1.222E+007 days)
    Half-Life from Model Lake : 3.198E+009  hours   (1.333E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       9.25e-005       1.22         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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