ChemSpider 2D Image | (1R,4aS,8aS)-1-(2-Ethoxyphenyl)-2-[(2E)-3-phenyl-2-propen-1-yl]octahydro-4a(2H)-isoquinolinol | C26H33NO2

(1R,4aS,8aS)-1-(2-Ethoxyphenyl)-2-[(2E)-3-phenyl-2-propen-1-yl]octahydro-4a(2H)-isoquinolinol

  • Molecular FormulaC26H33NO2
  • Average mass391.546 Da
  • Monoisotopic mass391.251129 Da
  • ChemSpider ID5437195

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4aS,8aS)-1-(2-Ethoxyphenyl)-2-[(2E)-3-phenyl-2-propen-1-yl]octahydro-4a(2H)-isochinolinol [German] [ACD/IUPAC Name]
(1R,4aS,8aS)-1-(2-Éthoxyphényl)-2-[(2E)-3-phényl-2-propén-1-yl]octahydro-4a(2H)-isoquinoléinol [French] [ACD/IUPAC Name]
(1R,4aS,8aS)-1-(2-Ethoxyphenyl)-2-[(2E)-3-phenyl-2-propen-1-yl]octahydro-4a(2H)-isoquinolinol [ACD/IUPAC Name]
4a(2H)-Isoquinolinol, 1-(2-ethoxyphenyl)octahydro-2-[(2E)-3-phenyl-2-propen-1-yl]-, (1R,4aS,8aS)- [ACD/Index Name]
(1R,4aS,8aS)-1-(2-ethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
956763-27-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 555.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 289.5±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 120.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 171.06
    ACD/KOC (pH 5.5): 536.77
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3534.30
    ACD/KOC (pH 7.4): 11090.41
    Polar Surface Area: 33 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 352.4±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-012  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  0.2967
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.845E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -10.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4319
   Biowin2 (Non-Linear Model)     :   0.0794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8308  (months      )
   Biowin4 (Primary Survey Model) :   2.9234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0319
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8579
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 16.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  7.45E+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 = 222.1091 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 229.7091 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.578 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.409E+005
      Log Koc:  5.644 

 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 = 3.875 (BCF = 7496)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.648E+009  hours   (6.867E+007 days)
    Half-Life from Model Lake : 1.798E+010  hours   (7.491E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.00492         0.898        1000       
   Water     2.84            1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  51.5            1.3e+004     0          
     Persistence Time: 4.38e+003 hr

    Click to predict properties on the Chemicalize site


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