ChemSpider 2D Image | (2E)-1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinolinyl]-3-(4-methylphenyl)-2-propen-1-one | C19H25NO2

(2E)-1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinolinyl]-3-(4-methylphenyl)-2-propen-1-one

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID6275156
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2E)-1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isochinolinyl]-3-(4-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinoléinyl]-3-(4-méthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinolinyl]-3-(4-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-methylphenyl)-1-[(4aS,8aS)-octahydro-4a-hydroxy-2(1H)-isoquinolinyl]-, (2E)- [ACD/Index Name]
(2E)-1-((1S,6S)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl)-3-(4-methylphenyl)prop-2-en-1-one
(E)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methylphenyl)prop-2-en-1-one
C19H25NO2

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

ZINC04073116 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 506.8±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 260.3±29.8 °C
Index of Refraction: 1.611
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.99
ACD/KOC (pH 5.5): 993.34
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.99
ACD/KOC (pH 7.4): 993.34
Polar Surface Area: 41 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 257.6±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.11E-008 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):  20.04
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -11.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6859
   Biowin2 (Non-Linear Model)     :   0.5750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1963  (months      )
   Biowin4 (Primary Survey Model) :   3.3992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2529
   Biowin6 (MITI Non-Linear Model):   0.0785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7672
 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):  2.81E-006 Pa (2.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3452 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.0052 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4600
      Log Koc:  3.663 

 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 = 1.816 (BCF = 65.47)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+010  hours   (5.814E+008 days)
    Half-Life from Model Lake : 1.522E+011  hours   (6.343E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1.79e-005       3.09         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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