ChemSpider 2D Image | 7-Benzyl-9-phenyl-3-thia-7-azabicyclo[3.3.1]nonan-9-ol | C20H23NOS

7-Benzyl-9-phenyl-3-thia-7-azabicyclo[3.3.1]nonan-9-ol

  • Molecular FormulaC20H23NOS
  • Average mass325.468 Da
  • Monoisotopic mass325.150024 Da
  • ChemSpider ID128838

More details:

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

3-Thia-7-azabicyclo[3.3.1]nonan-9-ol, 9-phenyl-7-(phenylmethyl)- [ACD/Index Name]
7-Benzyl-9-phenyl-3-thia-7-azabicyclo[3.3.1]nonan-9-ol [ACD/IUPAC Name]
7-Benzyl-9-phenyl-3-thia-7-azabicyclo[3.3.1]nonan-9-ol [German] [ACD/IUPAC Name]
7-Benzyl-9-phényl-3-thia-7-azabicyclo[3.3.1]nonan-9-ol [French] [ACD/IUPAC Name]
7-benzyl-9-phenyl-3-thia-7-azabicyclo(3.3.1)nonan-9-ol
7-Bptan
89398-08-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 259.7±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 13.92
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 69.04
ACD/KOC (pH 7.4): 573.65
Polar Surface Area: 49 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 269.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  158.9
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.522E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -11.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4596
   Biowin2 (Non-Linear Model)     :   0.1234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0570  (months      )
   Biowin4 (Primary Survey Model) :   2.9465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1431
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4994
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.2629 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.264E+004
      Log Koc:  4.721 

 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 = 1.776 (BCF = 59.68)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+010  hours   (7.845E+008 days)
    Half-Life from Model Lake : 2.054E+011  hours   (8.558E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       2.72e-005       1.74         1000       
   Water     9.87            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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