ChemSpider 2D Image | 2-[(1R,4aS,8aS)-1-(3,4-Dimethoxyphenyl)-4a-hydroxyoctahydro-2(1H)-isoquinolinyl]-N-(3,5-dimethylphenyl)acetamide | C27H36N2O4

2-[(1R,4aS,8aS)-1-(3,4-Dimethoxyphenyl)-4a-hydroxyoctahydro-2(1H)-isoquinolinyl]-N-(3,5-dimethylphenyl)acetamide

  • Molecular FormulaC27H36N2O4
  • Average mass452.586 Da
  • Monoisotopic mass452.267517 Da
  • ChemSpider ID17466305

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2(1H)-Isoquinolineacetamide, 1-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)octahydro-4a-hydroxy-, (1R,4aS,8aS)- [ACD/Index Name]
2-[(1R,4aS,8aS)-1-(3,4-Dimethoxyphenyl)-4a-hydroxyoctahydro-2(1H)-isochinolinyl]-N-(3,5-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(1R,4aS,8aS)-1-(3,4-Diméthoxyphényl)-4a-hydroxyoctahydro-2(1H)-isoquinoléinyl]-N-(3,5-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(1R,4aS,8aS)-1-(3,4-Dimethoxyphenyl)-4a-hydroxyoctahydro-2(1H)-isoquinolinyl]-N-(3,5-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(3,5-dimethylphenyl)acetamide
956933-51-0 [RN]
MCULE-4898458536
MolPort-002-523-896
STOCK1N-49331

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 631.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 335.8±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 130.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 916.77
    ACD/KOC (pH 5.5): 4438.28
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1031.67
    ACD/KOC (pH 7.4): 4994.54
    Polar Surface Area: 71 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 384.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-016  (Modified Grain method)
    Subcooled liquid VP: 6.32E-014 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):  0.3045
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.914E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -16.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7262
   Biowin2 (Non-Linear Model)     :   0.7267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4119  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8817
 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):  8.43E-012 Pa (6.32E-014 mm Hg)
  Log Koa (Koawin est  ): 20.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E+005 
       Octanol/air (Koa) model:  1.1E+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 = 260.3368 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.581 Min
   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    :  1.866E+004
      Log Koc:  4.271 

 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 = 2.612 (BCF = 409.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+015  hours   (4.761E+013 days)
    Half-Life from Model Lake : 1.247E+016  hours   (5.194E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       4.54e-005       0.986        1000       
   Water     3.78            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.52            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

    Click to predict properties on the Chemicalize site


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