ChemSpider 2D Image | (3R)-3-(6-Chloro-2-pyrazinyl)quinuclidine | C11H14ClN3

(3R)-3-(6-Chloro-2-pyrazinyl)quinuclidine

  • Molecular FormulaC11H14ClN3
  • Average mass223.702 Da
  • Monoisotopic mass223.087631 Da
  • ChemSpider ID9303042

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-(6-Chlor-2-pyrazinyl)chinuclidin [German] [ACD/IUPAC Name]
(3R)-3-(6-Chloro-2-pyrazinyl)quinuclidine [ACD/IUPAC Name]
(3R)-3-(6-Chloro-2-pyrazinyl)quinuclidine [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octane, 3-(6-chloro-2-pyrazinyl)-, (3R)- [ACD/Index Name]
1-AZABICYCLO[2.2.2]OCTANE, 3-(6-CHLOROPYRAZINYL)-, (R)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 332.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 154.6±27.9 °C
Index of Refraction: 1.606
Molar Refractivity: 59.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.36
Polar Surface Area: 29 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 172.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    Subcooled liquid VP: 0.000913 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):  1.515e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9863.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.817E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -5.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3080
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1686  (months      )
   Biowin4 (Primary Survey Model) :   3.0031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0857
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4739
 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):  0.122 Pa (0.000913 mm Hg)
  Log Koa (Koawin est  ): 7.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  4.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000889 
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.000395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8071 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1519
      Log Koc:  3.182 

 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 = 0.512 (BCF = 3.254)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.942E+004  hours   (809.1 days)
    Half-Life from Model Lake :  2.12E+005  hours   (8832 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.173           5.37         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.05e+003 hr

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