Found 91 results

Search term: MF = 'C_{29}H_{39}NO_{6}'
ChemSpider 2D Image | [(1R,4aS,8aS)-4a-Hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl](3,4,5-triethoxyphenyl)methanone | C29H39NO6

[(1R,4aS,8aS)-4a-Hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl](3,4,5-triethoxyphenyl)methanone

  • Molecular FormulaC29H39NO6
  • Average mass497.623 Da
  • Monoisotopic mass497.277740 Da
  • ChemSpider ID17465054

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(1R,4aS,8aS)-4a-Hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isochinolinyl](3,4,5-triethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[(1R,4aS,8aS)-4a-Hydroxy-1-(2-méthoxyphényl)octahydro-2(1H)-isoquinoléinyl](3,4,5-triéthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[(1R,4aS,8aS)-4a-Hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl](3,4,5-triethoxyphenyl)methanone [ACD/IUPAC Name]
Methanone, [(1R,4aS,8aS)-octahydro-4a-hydroxy-1-(2-methoxyphenyl)-2(1H)-isoquinolinyl](3,4,5-triethoxyphenyl)- [ACD/Index Name]
[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
956947-59-4 [RN]
MCULE-4051039673
MolPort-002-521-348
STOCK1N-45048
ZINC08917855

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 655.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 350.4±31.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 139.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7385.67
    ACD/KOC (pH 5.5): 20444.86
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7385.67
    ACD/KOC (pH 7.4): 20444.86
    Polar Surface Area: 77 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 428.0±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-016  (Modified Grain method)
    Subcooled liquid VP: 1.12E-013 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):  0.07936
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -16.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0645
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6006  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5271
   Biowin6 (MITI Non-Linear Model):   0.1644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8144
 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-011 Pa (1.12E-013 mm Hg)
  Log Koa (Koawin est  ): 20.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       Octanol/air (Koa) model:  2.09E+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 = 185.4529 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 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    :  4.54E+005
      Log Koc:  5.657 

 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 = 2.880 (BCF = 758.5)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+015  hours   (4.252E+013 days)
    Half-Life from Model Lake : 1.113E+016  hours   (4.638E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       2.83e-005       1.38         1000       
   Water     3.41            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  7.43            3.89e+004    0          
     Persistence Time: 8.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement