5a,7a-Dimethyl-8-(6-methyl-2-heptanyl)-1,5a,5b,6,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[2,1-c]azepin-3(2H)-one

Molecular FormulaC₂₇H₄₅NO
Average mass399.652 Da
Monoisotopic mass399.350128 Da
ChemSpider ID550364

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Names and Synonyms

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

5a,7a-Dimethyl-8-(6-methyl-2-heptanyl)-1,5a,5b,6,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[2,1-c]azepin-3(2H)-on [German] [ACD/IUPAC Name]

5a,7a-Dimethyl-8-(6-methyl-2-heptanyl)-1,5a,5b,6,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[2,1-c]azepin-3(2H)-one [ACD/IUPAC Name]

5a,7a-Diméthyl-8-(6-méthyl-2-heptanyl)-1,5a,5b,6,7,7a,8,9,10,10a,10b,11,12,12a-tétradécahydrocyclopenta[5,6]naphto[2,1-c]azépin-3(2H)-one [French] [ACD/IUPAC Name]

Cyclopenta[5,6]naphth[2,1-c]azepin-3(2H)-one, 8-(1,5-dimethylhexyl)-1,5a,5b,6,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydro-5a,7a-dimethyl- [ACD/Index Name]

4-Aza-A-homocholest-1-en-3-one, (5α)-

8-(1,5-Dimethylhexyl)-5a,7a-dimethyl-1,5a,5b,6,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[2,1-c]azepin-3(2H)-one

Cyclopenta[5,6]naphth[2,1-c]azepin-3(2H)-one, 8β-(1,5-dimethylhexyl)-1,5a,5bα,6,7,7a,8,9,10,10aα,10bβ,11,12,12aα-tetradecahydro-5aβ,7aβ-dimethyl-

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography
- Retention Index (Kovats):
  
  2663 (estimated with error: 174) NIST Spectra mainlib_16973

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

Density:	1.0±0.1 g/cm³
Boiling Point:	524.6±23.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	79.8±3.0 kJ/mol
Flash Point:	326.2±7.6 °C
Index of Refraction:	1.502
Molar Refractivity:	121.8±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	8.75
ACD/LogD (pH 5.5):	7.99
ACD/BCF (pH 5.5):	690534.25
ACD/KOC (pH 5.5):	526330.63
ACD/LogD (pH 7.4):	7.99
ACD/BCF (pH 7.4):	690535.00
ACD/KOC (pH 7.4):	526331.19
Polar Surface Area:	29 Å²
Polarizability:	48.3±0.5 10^-24cm³
Surface Tension:	33.5±3.0 dyne/cm
Molar Volume:	412.7±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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  0.0009263
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -4.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3996
   Biowin2 (Non-Linear Model)     :   0.0316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8375  (months      )
   Biowin4 (Primary Survey Model) :   3.1697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0466
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8417
 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):  3.81E-006 Pa (2.86E-008 mm Hg)
  Log Koa (Koawin est  ): 12.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7990 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.342 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.002E+007
      Log Koc:  7.001 

 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 = 3.938 (BCF = 8675)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2996  hours   (124.8 days)
    Half-Life from Model Lake : 3.285E+004  hours   (1369 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0356          4.55         1000       
   Water     1.39            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.3            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

Click to predict properties on the Chemicalize site

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5a,7a-Dimethyl-8-(6-methyl-2-heptanyl)-1,5a,5b,6,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[2,1-c]azepin-3(2H)-one

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