ChemSpider 2D Image | N-(6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydroisoquinolin-2(1H)-yl)isonicotinamide | C24H23N3O5

N-(6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydroisoquinolin-2(1H)-yl)isonicotinamide

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID4397859

More details:

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

4-Pyridinecarboxamide, N-[3,4-dihydro-6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-2(1H)-isoquinolinyl]- [ACD/Index Name]
N-(6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydroisoquinolin-2(1H)-yl)isonicotinamide
N-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]pyridine-4-carboxamide
N-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]pyridine-4-carboxamide
N-[6,7-Dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydro-2(1H)-isochinolinyl]isonicotinamid [German] [ACD/IUPAC Name]
N-[6,7-Diméthoxy-1-(4-méthoxyphényl)-3-oxo-3,4-dihydro-2(1H)-isoquinoléinyl]isonicotinamide [French] [ACD/IUPAC Name]
N-[6,7-Dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydro-2(1H)-isoquinolinyl]isonicotinamide [ACD/IUPAC Name]
N-[6,7-Dimethoxy-1-(4-methoxyphenyl)-3-oxo-3,4-dihydroisoquinolin-2(1H)-yl]isonicotinamide
5840-14-2 [RN]
N-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo(2-1,2,4-trihydroisoquinolyl)]-4-pyridylcarboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.52
ACD/KOC (pH 5.5): 333.25
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.67
ACD/KOC (pH 7.4): 321.25
Polar Surface Area: 90 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 322.6±5.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-015  (Modified Grain method)
    Subcooled liquid VP: 3.94E-012 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):  40.98
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.891E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -17.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8370
   Biowin2 (Non-Linear Model)     :   0.9267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7779  (months      )
   Biowin4 (Primary Survey Model) :   3.3664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3802
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7295
 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):  5.25E-010 Pa (3.94E-012 mm Hg)
  Log Koa (Koawin est  ): 19.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E+003 
       Octanol/air (Koa) model:  7.93E+006 
   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 = 113.4791 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 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    :  2.949E+005
      Log Koc:  5.470 

 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 = 0.801 (BCF = 6.324)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.806E+016  hours   (7.525E+014 days)
    Half-Life from Model Lake :  1.97E+017  hours   (8.209E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       2.28e-007       2.26         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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