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ChemSpider 2D Image | 1-Azabicyclo[2.2.2]oct-3-yl[bis(5-chloro-2-thienyl)]methanol | C16H17Cl2NOS2

1-Azabicyclo[2.2.2]oct-3-yl[bis(5-chloro-2-thienyl)]methanol

  • Molecular FormulaC16H17Cl2NOS2
  • Average mass374.348 Da
  • Monoisotopic mass373.012848 Da
  • ChemSpider ID2157491

More details:

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

(1-Aza-bicyclo[2.2.2]oct-3-yl)-bis-(5-chloro-thiophen-2-yl)-methanol
1-Azabicyclo[2.2.2]oct-3-yl[bis(5-chlor-2-thienyl)]methanol [German] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl[bis(5-chloro-2-thienyl)]methanol [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl[bis(5-chloro-2-thiényl)]méthanol [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octane-3-methanol, α,α-bis(5-chloro-2-thienyl)- [ACD/Index Name]
(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
{1-AZABICYCLO[2.2.2]OCTAN-3-YL}BIS(5-CHLOROTHIOPHEN-2-YL)METHANOL
1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
1-azabicyclo[2.2.2]octan-3-yl-bis(5-chlorothiophen-2-yl)methanol
1-AZABICYCLO[2.2.2]OCTAN-3-YLBIS(5-CHLOROTHIOPHEN-2-YL)METHANOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2122/0089084 [DBID]
AG-205/37179123 [DBID]
BAS 03662535 [DBID]
EU-0018796 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 461.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 232.8±27.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 95.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.42
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 1.78
    ACD/KOC (pH 7.4): 9.21
    Polar Surface Area: 80 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 66.8±5.0 dyne/cm
    Molar Volume: 251.3±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  2.984
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -10.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1847
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4918  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5355  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2500
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2804
 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):  5.89E-007 Pa (4.42E-009 mm Hg)
  Log Koa (Koawin est  ): 15.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09 
       Octanol/air (Koa) model:  412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8664 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+004
      Log Koc:  4.352 

 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 = 3.066 (BCF = 1165)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+009  hours   (4.177E+007 days)
    Half-Life from Model Lake : 1.094E+010  hours   (4.557E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000423        3.57         1000       
   Water     3.1             4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  11.8            3.89e+004    0          
     Persistence Time: 9.12e+003 hr

    Click to predict properties on the Chemicalize site


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