ChemSpider 2D Image | 1,4a,6a,10-Tetramethyl-7-(6-methyl-2-heptanyl)hexadecahydro-2H-indeno[5,4-f]quinolin-2-one | C28H49NO

1,4a,6a,10-Tetramethyl-7-(6-methyl-2-heptanyl)hexadecahydro-2H-indeno[5,4-f]quinolin-2-one

  • Molecular FormulaC28H49NO
  • Average mass415.695 Da
  • Monoisotopic mass415.381409 Da
  • ChemSpider ID154966

More details:






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

1,4a,6a,10-Tetramethyl-7-(6-methyl-2-heptanyl)hexadecahydro-2H-indeno[5,4-f]chinolin-2-on [German] [ACD/IUPAC Name]
1,4a,6a,10-Tétraméthyl-7-(6-méthyl-2-heptanyl)hexadécahydro-2H-indéno[5,4-f]quinoléin-2-one [French] [ACD/IUPAC Name]
1,4a,6a,10-Tetramethyl-7-(6-methyl-2-heptanyl)hexadecahydro-2H-indeno[5,4-f]quinolin-2-one [ACD/IUPAC Name]
2H-Indeno[5,4-f]quinolin-2-one, 7-(1,5-dimethylhexyl)hexadecahydro-1,4a,6a,10-tetramethyl- [ACD/Index Name]
158493-17-5 [RN]
2H-Indeno(5,4-f)quinolin-2-one, 7-(1,5-dimethylhexyl)hexadecahydro-1,4a,6a,10-tetramethyl-, (4aR-(4aα,4bβ,6aα,7α(R*),9aβ,9bα,10α,11aβ))-
4,7β-dimethyl-4-azacholestan-3-one
4-Azacholestan-3-one, 4,7-dimethyl-, (5α,7β)-

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

MK 386 [DBID]
MK-386 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 505.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 203.9±12.1 °C
Index of Refraction: 1.495
Molar Refractivity: 127.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.54
ACD/LogD (pH 5.5): 7.79
ACD/BCF (pH 5.5): 486450.25
ACD/KOC (pH 5.5): 409594.22
ACD/LogD (pH 7.4): 7.79
ACD/BCF (pH 7.4): 486450.78
ACD/KOC (pH 7.4): 409594.66
Polar Surface Area: 20 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 436.7±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) =  7.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.000368
       log Kow used: 7.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.99  (KowWin est)
  Log Kaw used:  -4.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3919
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8021  (months      )
   Biowin4 (Primary Survey Model) :   3.1465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0002
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8144
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 12.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3212 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.139E+007
      Log Koc:  7.057 

 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 = 3.455 (BCF = 2851)
       log Kow used: 7.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      654.4  hours   (27.27 days)
    Half-Life from Model Lake :       7310  hours   (304.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0325          3.99         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.87e+003 hr




                    

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