ChemSpider 2D Image | 2-Ethylpyrrole | C6H9N

2-Ethylpyrrole

  • Molecular FormulaC6H9N
  • Average mass95.142 Da
  • Monoisotopic mass95.073502 Da
  • ChemSpider ID120784

More details:

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

1551-06-0 [RN]
1H-Pyrrole, 2-ethyl- [ACD/Index Name]
2-Ethyl-1H-pyrrol [German] [ACD/IUPAC Name]
2-Ethyl-1H-pyrrole [ACD/IUPAC Name]
2-Éthyl-1H-pyrrole [French] [ACD/IUPAC Name]
2-Ethylpyrrole
[1551-06-0] [RN]
1H-Pyrrole,2-ethyl-
2ethylpyrrole
6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00060477 [DBID]
357715_ALDRICH [DBID]
ZINC02528141 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      899 (estimated with error: 83) NIST Spectra mainlib_292884, replib_51943

    • Retention Index (Normal Alkane):

      930 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 1551060; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      941 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; CAS no: 1551060; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri

    • Retention Index (Linear):

      934 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 1551060; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 49, 2001, 1885-1894.) NIST Spectra nist ri
      944 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; CAS no: 1551060; Active phase: BP-5; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S., Heterocyclic volatiles formed by heating cysteine or hydrogen sulfide with 4-hydroxy-5-methyl-3(2H)-furanone at pH 6.5, J. Agric. Food Chem., 49, 2001, 816-822.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 164.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 62.2±0.0 °C
Index of Refraction: 1.513
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.40
ACD/KOC (pH 5.5): 257.69
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.40
ACD/KOC (pH 7.4): 257.69
Polar Surface Area: 16 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 100.6±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) =  1.92
    Log Kow (Exper. database match) =  1.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  164 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5295
       log Kow used: 1.59 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2229.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-005  atm-m3/mole
   Group Method:   1.65E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.918E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (exp database)
  Log Kaw used:  -3.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7569
   Biowin2 (Non-Linear Model)     :   0.9033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.5085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3484
 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):  252 Pa (1.89 mm Hg)
  Log Koa (Koawin est  ): 4.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-008 
       Octanol/air (Koa) model:  1.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-007 
       Mackay model           :  9.52E-007 
       Octanol/air (Koa) model:  1.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1013 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 0.524 (BCF = 3.344)
       log Kow used: 1.59 (expkow database)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      35.61  hours   (1.484 days)
    Half-Life from Model Lake :      470.2  hours   (19.59 days)

 Removal In Wastewater Treatment:
    Total removal:               2.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.198           1.28         1000       
   Water     37.6            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.094           3.24e+003    0          
     Persistence Time: 358 hr

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