ChemSpider 2D Image | nicotine oxide | C10H14N2O

nicotine oxide

  • Molecular FormulaC10H14N2O
  • Average mass178.231 Da
  • Monoisotopic mass178.110611 Da
  • ChemSpider ID16806

More details:

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

1-Oxyde de 3-(1-méthyl-2-pyrrolidinyl)pyridine [French] [ACD/IUPAC Name]
3-(1-Methyl-2-pyrrolidinyl)pyridin-1-oxid [German] [ACD/IUPAC Name]
3-(1-Methyl-2-pyrrolidinyl)pyridine 1-oxide [ACD/IUPAC Name]
3-(1-Methyl-2-pyrrolidinyl)pyridine, N-oxide
3-(1-Methylpyrrolidin-2-yl)pyridine 1-oxide
nicotine N-oxide
nicotine oxide
Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, 1-oxide [ACD/Index Name]
Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, N-oxide, (2s)-
(±)-TRANS-NICOTINE-1'-OXIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4673416 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1477.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 2820555; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 347.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 164.2±24.6 °C
Index of Refraction: 1.590
Molar Refractivity: 52.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 154.5±7.0 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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    Subcooled liquid VP: 0.000874 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):  2.043e+005
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4570
   Biowin2 (Non-Linear Model)     :   0.1469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1768
   Biowin6 (MITI Non-Linear Model):   0.1175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0270
 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):  0.117 Pa (0.000874 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000929 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1318 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3848
      Log Koc:  3.585 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.464E+006  hours   (1.443E+005 days)
    Half-Life from Model Lake : 3.779E+007  hours   (1.575E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00304         2.82         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 993 hr

Click to predict properties on the Chemicalize site


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