ChemSpider 2D Image | 3-({4-[(4-Bromophenyl)sulfinyl]phenyl}ethynyl)quinuclidin-3-ol | C21H20BrNO2S

3-({4-[(4-Bromophenyl)sulfinyl]phenyl}ethynyl)quinuclidin-3-ol

  • Molecular FormulaC21H20BrNO2S
  • Average mass430.358 Da
  • Monoisotopic mass429.039795 Da
  • ChemSpider ID8940373

More details:

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

1-Azabicyclo[2.2.2]octan-3-ol, 3-[2-[4-[(4-bromophenyl)sulfinyl]phenyl]ethynyl]- [ACD/Index Name]
3-({4-[(4-bromophenyl)sulfinyl]phenyl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
3-({4-[(4-Bromophenyl)sulfinyl]phenyl}ethynyl)quinuclidin-3-ol [ACD/IUPAC Name]
3-({4-[(4-Bromophényl)sulfinyl]phényl}éthynyl)quinuclidin-3-ol [French] [ACD/IUPAC Name]
3-({4-[(4-Bromphenyl)sulfinyl]phenyl}ethinyl)chinuclidin-3-ol [German] [ACD/IUPAC Name]
3-[4-(4-Bromo-benzenesulfinyl)-phenylethynyl]-1-aza-bicyclo[2.2.2]octan-3-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL286679/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 582.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 305.9±30.1 °C
Index of Refraction: 1.740
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.51
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 11.67
ACD/KOC (pH 7.4): 85.50
Polar Surface Area: 60 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 270.4±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  48.44
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.336 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -16.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0431
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6452  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6319  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2418
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8971
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 19.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  5.56E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9753 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.128E+004
      Log Koc:  4.495 

 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 = 1.662 (BCF = 45.91)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.564E+014  hours   (3.985E+013 days)
    Half-Life from Model Lake : 1.043E+016  hours   (4.347E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       2.38e-007       1.58         1000       
   Water     6.42            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.216           3.89e+004    0          
     Persistence Time: 6.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement