ChemSpider 2D Image | 1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinolinyl]-2-phenylethanone | C17H23NO2

1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinolinyl]-2-phenylethanone

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID10049949

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isochinolinyl]-2-phenylethanon [German] [ACD/IUPAC Name]
1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinoléinyl]-2-phényléthanone [French] [ACD/IUPAC Name]
1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinolinyl]-2-phenylethanone [ACD/IUPAC Name]
Ethanone, 1-[(4aS,8aS)-octahydro-4a-hydroxy-2(1H)-isoquinolinyl]-2-phenyl- [ACD/Index Name]
1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
1212310-51-4 [RN]

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

ZINC04073138 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 463.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 234.1±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.49
    ACD/KOC (pH 5.5): 568.30
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.49
    ACD/KOC (pH 7.4): 568.30
    Polar Surface Area: 41 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 233.2±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-007 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):  143
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1630.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.751E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -11.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8264
   Biowin2 (Non-Linear Model)     :   0.9221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2290
   Biowin6 (MITI Non-Linear Model):   0.1111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2474
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  7.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2292 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1540
      Log Koc:  3.188 

 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 = 1.182 (BCF = 15.21)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.302E+009  hours   (1.793E+008 days)
    Half-Life from Model Lake : 4.694E+010  hours   (1.956E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.6e-005        4.73         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement