ChemSpider 2D Image | (5aS,5bS)-5a,7a-Dimethyloctadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-ol | C19H33NO

(5aS,5bS)-5a,7a-Dimethyloctadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-ol

  • Molecular FormulaC19H33NO
  • Average mass291.471 Da
  • Monoisotopic mass291.256226 Da
  • ChemSpider ID167998
  • defined stereocentres - 2 of 7 defined stereocentres


More details:






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

(5aS,5bS)-5a,7a-Dimethyloctadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-ol [ACD/IUPAC Name]
(5aS,5bS)-5a,7a-Dimethyloctadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-ol [German] [ACD/IUPAC Name]
(5aS,5bS)-5a,7a-Diméthyloctadécahydrocyclopenta[5,6]naphto[1,2-d]azépin-9-ol [French] [ACD/IUPAC Name]
Cyclopenta[5,6]naphth[1,2-d]azepin-9-ol, octadecahydro-5a,7a-dimethyl-, (5aS,5bS)- [ACD/Index Name]
22614-24-0 [RN]
3-Aza-A-homoandrostan-16-ol, (5β,16β)-
Samanine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 403.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.7±6.0 kJ/mol
Flash Point: 72.9±14.7 °C
Index of Refraction: 1.521
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.47
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 4.78
Polar Surface Area: 32 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 284.9±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  113.7
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1860.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-009  atm-m3/mole
   Group Method:   4.66E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -6.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5535
   Biowin2 (Non-Linear Model)     :   0.0871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4350
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6843
 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):  6.88E-005 Pa (5.16E-007 mm Hg)
  Log Koa (Koawin est  ): 10.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0436 
       Octanol/air (Koa) model:  0.00881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8448 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.542E+004
      Log Koc:  4.188 

 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 = 2.087 (BCF = 122.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.145E+007  hours   (8.938E+005 days)
    Half-Life from Model Lake :  2.34E+008  hours   (9.75E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000973        2.24         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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