ChemSpider 2D Image | 2-[(2-Benzyl-1-oxo-1,2,3,4-tetrahydro-5-isoquinolinyl)oxy]-N-(2,4-dimethoxyphenyl)acetamide | C26H26N2O5

2-[(2-Benzyl-1-oxo-1,2,3,4-tetrahydro-5-isoquinolinyl)oxy]-N-(2,4-dimethoxyphenyl)acetamide

  • Molecular FormulaC26H26N2O5
  • Average mass446.495 Da
  • Monoisotopic mass446.184174 Da
  • ChemSpider ID1611032

More details:

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

2-[(2-Benzyl-1-oxo-1,2,3,4-tetrahydro-5-isochinolinyl)oxy]-N-(2,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(2-Benzyl-1-oxo-1,2,3,4-tétrahydro-5-isoquinoléinyl)oxy]-N-(2,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[(2-Benzyl-1-oxo-1,2,3,4-tetrahydro-5-isoquinolinyl)oxy]-N-(2,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
Acetamide, N-(2,4-dimethoxyphenyl)-2-[[1,2,3,4-tetrahydro-1-oxo-2-(phenylmethyl)-5-isoquinolinyl]oxy]- [ACD/Index Name]
2-((2-benzyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-5-yl)oxy)-N-(2,4-dimethoxyphenyl)acetamide
2-[(2-benzyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-5-yl)oxy]-N-(2,4-dimethoxyphenyl)acetamide
2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,4-dimethoxyphenyl)acetamide
850905-66-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 714.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.5±3.0 kJ/mol
    Flash Point: 386.1±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 125.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 451.93
    ACD/KOC (pH 5.5): 2767.15
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 452.19
    ACD/KOC (pH 7.4): 2768.73
    Polar Surface Area: 77 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 351.6±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-015  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  7.548
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1463 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -13.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9998
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0011  (months      )
   Biowin4 (Primary Survey Model) :   3.7638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1473
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3472
 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):  3.84E-010 Pa (2.88E-012 mm Hg)
  Log Koa (Koawin est  ): 16.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+003 
       Octanol/air (Koa) model:  7.96E+003 
   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 = 293.9672 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.197 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.499998 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   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    :  5756
      Log Koc:  3.760 

 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 = 1.389 (BCF = 24.52)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.197E+012  hours   (1.332E+011 days)
    Half-Life from Model Lake : 3.487E+013  hours   (1.453E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.00122         0.474        1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.17            1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement