ChemSpider 2D Image | Ethyl 4-{[2-(cyclohexylacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl]methoxy}benzoate | C29H37NO6

Ethyl 4-{[2-(cyclohexylacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl]methoxy}benzoate

  • Molecular FormulaC29H37NO6
  • Average mass495.607 Da
  • Monoisotopic mass495.262085 Da
  • ChemSpider ID2614530

More details:

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

4-{[2-(2-Cyclohexylacétyl)-6,7-diméthoxy-1,2,3,4-tétrahydro-1-isoquinoléinyl]méthoxy}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2-cyclohexylacetyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methoxy]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[2-(cyclohexylacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl]methoxy}benzoate [ACD/IUPAC Name]
Ethyl-4-{[2-(cyclohexylacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isochinolinyl]methoxy}benzoat [German] [ACD/IUPAC Name]
681155-11-3 [RN]
ethyl 4-((2-(2-cyclohexylacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy)benzoate
ethyl 4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
ethyl 4-{[2-(2-cyclohexylacetyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methoxy}benzoate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 657.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 351.2±31.5 °C
    Index of Refraction: 1.548
    Molar Refractivity: 137.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 5.86
    ACD/BCF (pH 5.5): 16801.31
    ACD/KOC (pH 5.5): 36820.33
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16801.31
    ACD/KOC (pH 7.4): 36820.33
    Polar Surface Area: 74 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 432.9±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-013  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.005217
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.200E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -13.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3463
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9407  (months      )
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5579
   Biowin6 (MITI Non-Linear Model):   0.2715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5286
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 19.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  7.66E+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 = 140.9728 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 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    :  1.955E+006
      Log Koc:  6.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.183E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.856  years  
  Kb Half-Life at pH 7:      18.565  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.957 (BCF = 9068)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+012  hours   (6.179E+010 days)
    Half-Life from Model Lake : 1.618E+013  hours   (6.74E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       3.13e-005       1.82         1000       
   Water     2.28            1.44e+003    1000       
   Soil      49.6            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 5.3e+003 hr

    Click to predict properties on the Chemicalize site


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