ChemSpider 2D Image | 6,7-Dimethoxy-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-2(1H)-quinolinone | C20H23NO6

6,7-Dimethoxy-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-2(1H)-quinolinone

  • Molecular FormulaC20H23NO6
  • Average mass373.400 Da
  • Monoisotopic mass373.152527 Da
  • ChemSpider ID2231445

More details:






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

2(1H)-Quinolinone, 3,4-dihydro-6,7-dimethoxy-4-(2,4,5-trimethoxyphenyl)- [ACD/Index Name]
6,7-Dimethoxy-4-(2,4,5-trimethoxy-phenyl)-3,4-dihydro-1H-quinolin-2-one
6,7-Dimethoxy-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6,7-Diméthoxy-4-(2,4,5-triméthoxyphényl)-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6,7-Dimethoxy-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
6,7-dimethoxy-4-(2,4,5-trimethoxyphenyl)-1,3,4-trihydroquinolin-2-one
6,7-dimethoxy-4-(2,4,5-trimethoxyphenyl)-3,4-dihydroquinolin-2(1H)-one

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

BAS 09589911 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.50
ACD/KOC (pH 5.5): 584.71
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.51
ACD/KOC (pH 7.4): 584.76
Polar Surface Area: 75 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 313.0±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  83.42
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -14.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4941
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9543  (months      )
   Biowin4 (Primary Survey Model) :   3.8315  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7489
   Biowin6 (MITI Non-Linear Model):   0.5797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1773
 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):  5.97E-007 Pa (4.48E-009 mm Hg)
  Log Koa (Koawin est  ): 16.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02 
       Octanol/air (Koa) model:  3.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5756 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.893E+004
      Log Koc:  4.690 

 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 = 0.858 (BCF = 7.219)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.428E+012  hours   (2.678E+011 days)
    Half-Life from Model Lake : 7.013E+013  hours   (2.922E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       3.73e-007       1.21         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr




                    

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