ChemSpider 2D Image | 3-(1-Methyl-1H-pyrrol-2-yl)pyridine | C10H10N2

3-(1-Methyl-1H-pyrrol-2-yl)pyridine

  • Molecular FormulaC10H10N2
  • Average mass158.200 Da
  • Monoisotopic mass158.084396 Da
  • ChemSpider ID9831

More details:






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

3-(1-Methyl-1H-pyrrol-2-yl)pyridine [ACD/IUPAC Name]
207-651-1 [EINECS]
3-(1-Methyl-1H-pyrrol-2-yl)pyridin [German] [ACD/IUPAC Name]
3-(1-methyl-1H-pyrrol-2-yl)-pyridine
3-(1-Méthyl-1H-pyrrol-2-yl)pyridine [French] [ACD/IUPAC Name]
487-19-4 [RN]
BATE-Nicotyrine
β-Nicotyrine
Nicotyrine
Pyridine, 3- (1-methyl-1H-pyrrol-2-yl)-
More...

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

AI3-11314 [DBID]
BRN 0121347 [DBID]
C10161 [DBID]
NSC 127943 [DBID]
NSC127943 [DBID]
NSC407276 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1334 (estimated with error: 83) NIST Spectra mainlib_109886, replib_5488
    • Retention Index (Normal Alkane):

      1488.4 (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: 487194; 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: 1.0±0.1 g/cm3
Boiling Point: 282.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 124.8±20.4 °C
Index of Refraction: 1.581
Molar Refractivity: 50.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 10.50
ACD/KOC (pH 5.5): 153.71
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.78
ACD/KOC (pH 7.4): 304.21
Polar Surface Area: 18 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 151.1±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00192  (Modified Grain method)
    BP  (exp database):  281 deg C
    Subcooled liquid VP: 0.00532 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):  1362
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.934E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5177
   Biowin2 (Non-Linear Model)     :   0.2940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2659
   Biowin6 (MITI Non-Linear Model):   0.1623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7296
 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):  0.709 Pa (0.00532 mm Hg)
  Log Koa (Koawin est  ): 8.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-006 
       Octanol/air (Koa) model:  3.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000153 
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.00245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.8753 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1118
      Log Koc:  3.048 

 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 = 0.841 (BCF = 6.938)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.777E+004  hours   (1574 days)
    Half-Life from Model Lake : 4.121E+005  hours   (1.717E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0556          1.34         1000       
   Water     28.4            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 933 hr




                    

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