ChemSpider 2D Image | N~3~-Benzyl-6,7-dimethoxy-N~2~-phenyl-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide | C26H27N3O4

N3-Benzyl-6,7-dimethoxy-N2-phenyl-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide

  • Molecular FormulaC26H27N3O4
  • Average mass445.510 Da
  • Monoisotopic mass445.200165 Da
  • ChemSpider ID12266181

More details:

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

2,3(1H)-Isoquinolinedicarboxamide, 3,4-dihydro-6,7-dimethoxy-N2-phenyl-N3-(phenylmethyl)- [ACD/Index Name]
N3-Benzyl-6,7-dimethoxy-N2-phenyl-3,4-dihydro-2,3(1H)-isochinolindicarboxamid [German] [ACD/IUPAC Name]
N3-Benzyl-6,7-diméthoxy-N2-phényl-3,4-dihydro-2,3(1H)-isoquinoléinedicarboxamide [French] [ACD/IUPAC Name]
N3-Benzyl-6,7-dimethoxy-N2-phenyl-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide [ACD/IUPAC Name]
1025390-07-1 [RN]
3-N-benzyl-6,7-dimethoxy-2-N-phenyl-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
6,7-Dimethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylic acid 3-benzylamide 2-phenylamide
N3-benzyl-6,7-dimethoxy-N2-phenyl-3,4-dihydroisoquinoline-2,3(1H)-dicarboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 743.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.4±3.0 kJ/mol
    Flash Point: 403.5±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 126.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.40
    ACD/KOC (pH 5.5): 1703.39
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.39
    ACD/KOC (pH 7.4): 1703.38
    Polar Surface Area: 80 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 354.7±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-015  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  2.529
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.801E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -17.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3203
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0133  (months      )
   Biowin4 (Primary Survey Model) :   3.5059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1514
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3407
 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):  1.89E-010 Pa (1.42E-012 mm Hg)
  Log Koa (Koawin est  ): 20.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+004 
       Octanol/air (Koa) model:  1.6E+008 
   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 = 130.6131 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 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    :  1.015E+005
      Log Koc:  5.006 

 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 = 1.823 (BCF = 66.56)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.724E+016  hours   (7.182E+014 days)
    Half-Life from Model Lake :  1.88E+017  hours   (7.834E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       4.66e-007       1.97         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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