ChemSpider 2D Image | 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine | C9H10N2


  • Molecular FormulaC9H10N2
  • Average mass146.189 Da
  • Monoisotopic mass146.084396 Da
  • ChemSpider ID391011

More details:

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

3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridin [German] [ACD/IUPAC Name]
3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine [ACD/IUPAC Name]
3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine [French] [ACD/IUPAC Name]
532-12-7 [RN]
637-297-7 [EINECS]
Pyridine, 3-(1-pyrrolin-2-yl)- [ACD/Index Name]
Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)- [ACD/Index Name]
[532-12-7] [RN]

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

119254 [Beilstein] [DBID]
AIDS020418 [DBID]
AIDS-020418 [DBID]
C10160 [DBID]
DivK1c_006711 [DBID]
KBio1_001655 [DBID]
KBio2_001610 [DBID]
KBio2_004178 [DBID]
KBio2_006746 [DBID]
KBioSS_001610 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      42-44 °C Alfa Aesar
      42-44 °C CSDeposition Service [020607]
      42-44 °C Indofine [020607]
      42-44 °C Alfa Aesar L11886
      42-44 °C Indofine [020607] , [020607]
      40.5-42 °C FooDB FDB002238
      42-44 °C Parchem – fine & specialty chemicals 34905
    • Experimental Boiling Point:

      82-83 deg C / 0.5 mm (323.1214-324.7396 °C / 760 mmHg) Alfa Aesar
      80-83 deg C / 0.6 mmHg (314.1234-318.9337 °C / 760 mmHg) Manchester Organics K10365
      82-83 °C / 0.5 mm (323.1214-324.7396 °C / 760 mmHg) Alfa Aesar L11886
      0.1 °C / 55 mmHg (70.1721 °C / 760 mmHg) FooDB FDB002238
      82-83 °C / 5 mmHg Parchem – fine & specialty chemicals 34905
  • Miscellaneous
    • Safety:

      22-36/38 Alfa Aesar L11886
      26-36/37 Alfa Aesar L11886
      H302-H315-H319 Alfa Aesar L11886
      P280-P305+P351+P338-P362-P301+P312-P321-P501a Alfa Aesar L11886
      Warning Alfa Aesar L11886
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L11886
  • Gas Chromatography
    • Retention Index (Kovats):

      1277 (estimated with error: 83) NIST Spectra mainlib_109884, replib_281173, replib_353119
    • Retention Index (Normal Alkane):

      1427.3 (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: 532127; 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: 1.1±0.1 g/cm3
Boiling Point: 244.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 101.8±22.3 °C
Index of Refraction: 1.611
Molar Refractivity: 45.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.09
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.36
ACD/KOC (pH 7.4): 58.02
Polar Surface Area: 25 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 129.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0209  (Modified Grain method)
    Subcooled liquid VP: 0.036 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):  132.4
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.036E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -4.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5234
   Biowin2 (Non-Linear Model)     :   0.3306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3358
   Biowin6 (MITI Non-Linear Model):   0.2760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7354
 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):  4.8 Pa (0.036 mm Hg)
  Log Koa (Koawin est  ): 8.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-007 
       Octanol/air (Koa) model:  2.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-005 
       Mackay model           :  5E-005 
       Octanol/air (Koa) model:  0.00214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3591 E-12 cm3/molecule-sec
      Half-Life =     3.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  676
      Log Koc:  2.830 

 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 = 1.802 (BCF = 63.36)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1780  hours   (74.16 days)
    Half-Life from Model Lake : 1.952E+004  hours   (813.3 days)

 Removal In Wastewater Treatment:
    Total removal:               8.49  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            76.4         1000       
   Water     16.3            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.657           8.1e+003     0          
     Persistence Time: 1.25e+003 hr


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