ChemSpider 2D Image | (1R,5S)-7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane | C14H19NS

(1R,5S)-7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane

  • Molecular FormulaC14H19NS
  • Average mass233.372 Da
  • Monoisotopic mass233.123825 Da
  • ChemSpider ID8691555

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,5S)-7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonan [German] [ACD/IUPAC Name]
(1R,5S)-7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane [ACD/IUPAC Name]
(1R,5S)-7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane [French] [ACD/IUPAC Name]
3-Thia-7-azabicyclo[3.3.1]nonane, 7-(phenylmethyl)-, (1R,5S)- [ACD/Index Name]
7-Benzyl 3-thia-7-azabicyclo(3.3.1)nonane
89398-06-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.3±25.9 °C
Index of Refraction: 1.595
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 8.10
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 55.86
ACD/KOC (pH 7.4): 410.98
Polar Surface Area: 29 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 209.5±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  691.5
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -6.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5593
   Biowin2 (Non-Linear Model)     :   0.3254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2279  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0419
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0262
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 9.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  0.00038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1541 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.824E+004
      Log Koc:  4.451 

 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 = 1.674 (BCF = 47.24)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.708E+004  hours   (1961 days)
    Half-Life from Model Lake : 5.137E+005  hours   (2.14E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0554          1.99         1000       
   Water     16.7            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.454           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement