ChemSpider 2D Image | Methyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydro-2(1H)-isoquinolinyl]benzoate | C26H25NO6

Methyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydro-2(1H)-isoquinolinyl]benzoate

  • Molecular FormulaC26H25NO6
  • Average mass447.480 Da
  • Monoisotopic mass447.168182 Da
  • ChemSpider ID2156152

More details:






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

4-[6,7-Diméthoxy-1-(4-méthoxyphényl)-3-oxo-3,4-dihydro-2(1H)-isoquinoléinyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3,4-dihydro-6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-2(1H)-isoquinolinyl]-, methyl ester [ACD/Index Name]
Methyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydro-2(1H)-isoquinolinyl]benzoate [ACD/IUPAC Name]
Methyl-4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydro-2(1H)-isochinolinyl]benzoat [German] [ACD/IUPAC Name]
330827-66-2 [RN]
4-[6,7-Dimethoxy-1-(4-methoxy-phenyl)-3-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-benzoic acid methyl ester
6039-28-7 [RN]
AC1MEOKD
AGN-PC-0K98JF
AKOS001891037
More...

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

BIM-0041468.P001 [DBID]
CBMicro_041477 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 665.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 356.1±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 122.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 930.61
ACD/KOC (pH 5.5): 4641.34
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 930.61
ACD/KOC (pH 7.4): 4641.34
Polar Surface Area: 74 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 362.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  0.9253
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.003E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -13.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3692
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0471  (months      )
   Biowin4 (Primary Survey Model) :   3.7993  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4553
   Biowin6 (MITI Non-Linear Model):   0.1576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3872
 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):  2.49E-008 Pa (1.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  8.77E+004 
   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 =  96.8486 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.643E+004
      Log Koc:  4.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.405E-001  L/mol-sec
  Kb Half-Life at pH 8:      57.080  days   
  Kb Half-Life at pH 7:       1.563  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.206 (BCF = 160.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.073E+012  hours   (1.281E+011 days)
    Half-Life from Model Lake : 3.353E+013  hours   (1.397E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       1.55e-005       2.65         1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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