ChemSpider 2D Image | (4aR,6aR,7R,11aR)-2-Ethyl-1,4a,6a-trimethyl-7-[(2R)-6-methyl-2-heptanyl]-4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline | C29H51N

(4aR,6aR,7R,11aR)-2-Ethyl-1,4a,6a-trimethyl-7-[(2R)-6-methyl-2-heptanyl]-4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline

  • Molecular FormulaC29H51N
  • Average mass413.722 Da
  • Monoisotopic mass413.402161 Da
  • ChemSpider ID10554592

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(4aR,6aR,7R,11aR)-2-Ethyl-1,4a,6a-trimethyl-7-[(2R)-6-methyl-2-heptanyl]-4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]chinolin [German] [ACD/IUPAC Name]
(4aR,6aR,7R,11aR)-2-Éthyl-1,4a,6a-triméthyl-7-[(2R)-6-méthyl-2-heptanyl]-4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tétradécahydro-1H-indéno[5,4-f]quinoléine [French] [ACD/IUPAC Name]
(4aR,6aR,7R,11aR)-2-Ethyl-1,4a,6a-trimethyl-7-[(2R)-6-methyl-2-heptanyl]-4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline [ACD/IUPAC Name]
1H-Indeno[5,4-f]quinoline, 7-[(1R)-1,5-dimethylhexyl]-2-ethyl-4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1,4a,6a-trimethyl-, (4aR,6aR,7R,11aR)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 488.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 217.1±16.4 °C
Index of Refraction: 1.497
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 11.31
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 109526.16
ACD/KOC (pH 5.5): 40199.65
ACD/LogD (pH 7.4): 8.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 512066.94
Polar Surface Area: 3 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 449.1±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) =  9.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-006 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):  0.0002361
       log Kow used: 9.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.41  (KowWin est)
  Log Kaw used:  -0.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0225
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6058  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6559  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1626
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4083
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 10.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.00385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.6494 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.477E+007
      Log Koc:  7.811 

 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 = 1.509 (BCF = 32.28)
       log Kow used: 9.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.00401 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.373  hours
    Half-Life from Model Lake :      196.4  hours   (8.185 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00452         1.04         1000       
   Water     0.748           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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