ChemSpider 2D Image | 1-[(4aS,5S,6S,8aS)-6-Hydroxy-5,8a-dimethyloctahydro-2(1H)-isoquinolinyl]-1-dodecanone | C23H43NO2

1-[(4aS,5S,6S,8aS)-6-Hydroxy-5,8a-dimethyloctahydro-2(1H)-isoquinolinyl]-1-dodecanone

  • Molecular FormulaC23H43NO2
  • Average mass365.593 Da
  • Monoisotopic mass365.329376 Da
  • ChemSpider ID112585

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[(4aS,5S,6S,8aS)-6-Hydroxy-5,8a-dimethyloctahydro-2(1H)-isochinolinyl]-1-dodecanon [German] [ACD/IUPAC Name]
1-[(4aS,5S,6S,8aS)-6-Hydroxy-5,8a-diméthyloctahydro-2(1H)-isoquinoléinyl]-1-dodécanone [French] [ACD/IUPAC Name]
1-[(4aS,5S,6S,8aS)-6-Hydroxy-5,8a-dimethyloctahydro-2(1H)-isoquinolinyl]-1-dodecanone [ACD/IUPAC Name]
1-Dodecanone, 1-[(4aS,5S,6S,8aS)-octahydro-6-hydroxy-5,8a-dimethyl-2(1H)-isoquinolinyl]- [ACD/Index Name]
1-((4aS,5S,6S,8aS)-6-Hydroxy-5,8a-dimethyl-octahydro-isoquinolin-2-yl)-dodecan-1-one
1-(6-Hydroxy-5,8a-dimethyl-octahydro-isoquinolin-2-yl)-dodecan-1-one
1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyloctahydroisoquinolin-2(1H)-yl]dodecan-1-one
1-[(4AS,5S,6S,8AS)-6-HYDROXY-5,8A-DIMETHYL-OCTAHYDROISOQUINOLIN-2-YL]DODECAN-1-ONE
143705-67-3 [RN]
6-Isoquinolinol, decahydro-5,8a-dimethyl-2-(1-oxododecyl)-, (4aS-(4aα,5α,6bta,8aβ))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 494.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.7±6.0 kJ/mol
Flash Point: 252.8±28.7 °C
Index of Refraction: 1.492
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 59652.55
ACD/KOC (pH 5.5): 91196.09
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 59652.75
ACD/KOC (pH 7.4): 91196.38
Polar Surface Area: 41 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 377.5±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-009 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):  0.0145
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -8.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8669
   Biowin2 (Non-Linear Model)     :   0.8515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7708  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6112
   Biowin6 (MITI Non-Linear Model):   0.3561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7115
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 14.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5012 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.767E+004
      Log Koc:  4.678 

 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 = 2.792 (BCF = 618.9)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+007  hours   (5.586E+005 days)
    Half-Life from Model Lake : 1.463E+008  hours   (6.094E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.035           4.11         1000       
   Water     2.48            900          1000       
   Soil      36.6            1.8e+003     1000       
   Sediment  60.9            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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