ChemSpider 2D Image | 7a,9a-Dimethyl-10-(6-methyl-2-heptanyl)-2-oxo-1,2,4,5,6,7,7a,7b,8,9,9a,10,11,12,12a,12b-hexadecahydrobenzo[d]indeno[4,5-b]azepin-5-yl acetate | C29H47NO3

7a,9a-Dimethyl-10-(6-methyl-2-heptanyl)-2-oxo-1,2,4,5,6,7,7a,7b,8,9,9a,10,11,12,12a,12b-hexadecahydrobenzo[d]indeno[4,5-b]azepin-5-yl acetate

  • Molecular FormulaC29H47NO3
  • Average mass457.688 Da
  • Monoisotopic mass457.355591 Da
  • ChemSpider ID249165

More details:

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

7a,9a-Dimethyl-10-(6-methyl-2-heptanyl)-2-oxo-1,2,4,5,6,7,7a,7b,8,9,9a,10,11,12,12a,12b-hexadecahydrobenzo[d]indeno[4,5-b]azepin-5-yl acetate [ACD/IUPAC Name]
7a,9a-Dimethyl-10-(6-methyl-2-heptanyl)-2-oxo-1,2,4,5,6,7,7a,7b,8,9,9a,10,11,12,12a,12b-hexadecahydrobenzo[d]indeno[4,5-b]azepin-5-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 7a,9a-diméthyl-10-(6-méthyl-2-heptanyl)-2-oxo-1,2,4,5,6,7,7a,7b,8,9,9a,10,11,12,12a,12b-hexadécahydrobenzo[d]indéno[4,5-b]azépin-5-yle [French] [ACD/IUPAC Name]
Benz[d]indeno[4,5-b]azepin-2(1H)-one, 5-(acetyloxy)-10-(1,5-dimethylhexyl)-4,5,6,7,7a,7b,8,9,9a,10,11,12,12a,12b-tetradecahydro-7a,9a-dimethyl- [ACD/Index Name]
17398-63-9 [RN]
7a,9a-dimethyl-10-(6-methylheptan-2-yl)-2-oxo-1,2,4,5,6,7,7a,7b,8,9,9a,10,11,12,12a,12b-hexadecahydrobenzo[d]indeno[4,5-b]azepin-5-yl acetate
7a-Aza-B-homocholest-5-en-7-one, 3- (acetyloxy)-, (3β)-
7a-Aza-B-homocholest-5-en-7-one, 3-(acetyloxy)-, (3β)-
Benz[d]indeno[4,5-b]azepin-5 (1H)-one, 1β-(1, 5-dimethylhexyl)-2,3,3aα,3bβ,4,7,8,9,10,10a,10bα, 11,12,12a-tetradecahydro-8β-hydroxy-10aβ, 12aβ-dimethyl-, acetate (ester)
Benz[d]indeno[4,5-b]azepin-5(1H)-one, 1β-(1,5-dimethylhexyl)-2,3,3aα,3bβ,4,7,8,9,10,10a,10bα,11,12,12a-tetradecahydro-8β-hydroxy-10aβ,12aβ-dimethyl-, acetate (ester)

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

NSC136993 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 302.1±30.1 °C
Index of Refraction: 1.527
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 7.22
ACD/BCF (pH 5.5): 180904.81
ACD/KOC (pH 5.5): 201770.97
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 180904.81
ACD/KOC (pH 7.4): 201770.97
Polar Surface Area: 55 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 433.5±5.0 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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.000886
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.199E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5461
   Biowin2 (Non-Linear Model)     :   0.4585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8495  (months      )
   Biowin4 (Primary Survey Model) :   3.3149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2119
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6759
 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):  2.23E-007 Pa (1.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.5 
       Octanol/air (Koa) model:  92.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9243 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.392E+006
      Log Koc:  6.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.491 (BCF = 3.095e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+006  hours   (4.745E+004 days)
    Half-Life from Model Lake : 1.242E+007  hours   (5.176E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0243          2.83         1000       
   Water     1.46            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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