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ChemSpider 2D Image | 3-{[(2S)-1-Methyl-2-pyrrolidinyl]methoxy}pyridine | C11H16N2O

3-{[(2S)-1-Methyl-2-pyrrolidinyl]methoxy}pyridine

  • Molecular FormulaC11H16N2O
  • Average mass192.258 Da
  • Monoisotopic mass192.126266 Da
  • ChemSpider ID7969908
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-{[(2S)-1-Methyl-2-pyrrolidinyl]methoxy}pyridin [German] [ACD/IUPAC Name]
3-{[(2S)-1-Methyl-2-pyrrolidinyl]methoxy}pyridine [ACD/IUPAC Name]
3-{[(2S)-1-Méthyl-2-pyrrolidinyl]méthoxy}pyridine [French] [ACD/IUPAC Name]
3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyridine
Pyridine, 3-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]- [ACD/Index Name]
161416-43-9 [RN]
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyridine
CHEMBL84149

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 290.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.5±19.0 °C
Index of Refraction: 1.523
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.40
Polar Surface Area: 25 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 182.5±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.00516 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):  3.241e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2815e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -8.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4281
   Biowin2 (Non-Linear Model)     :   0.2085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2472  (months      )
   Biowin4 (Primary Survey Model) :   3.3407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.1836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1756
 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):  0.688 Pa (0.00516 mm Hg)
  Log Koa (Koawin est  ): 9.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-006 
       Octanol/air (Koa) model:  0.000676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  0.0513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.7090 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1801
      Log Koc:  3.255 

 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 = 0.362 (BCF = 2.3)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.811E+006  hours   (1.588E+005 days)
    Half-Life from Model Lake : 4.158E+007  hours   (1.732E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.002           1.88         1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr




                    

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