ChemSpider 2D Image | 1,2-Dimethyl-1H-pyrrole | C6H9N

1,2-Dimethyl-1H-pyrrole

  • Molecular FormulaC6H9N
  • Average mass95.142 Da
  • Monoisotopic mass95.073502 Da
  • ChemSpider ID3052381

More details:

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

1,2-Dimethyl-1H-pyrrole [ACD/IUPAC Name]
1,2-Dimethyl-1H-pyrrol [German] [ACD/IUPAC Name]
1,2-Diméthyl-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1,2-dimethyl- [ACD/Index Name]
dimethylpyrrole
pyrrole, 1,2-dimethyl-
1,2-dimethylpyrrole
1H-Pyrrole, 1,2-dimethyl
49813-61-8 [RN]
600-29-3 [RN]
More...

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      876 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; Start time: 5 min; CAS no: 600293; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-R.; Macku, C.; Shibamoto, T., Isolation and identification of headspace volatiles formed in heated butter, J. Agric. Food Chem., 39(11), 1991, 1972-1975.) NIST Spectra nist ri
      878 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 600293; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 39(7), 1991, 1265-1269., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 200 C; CAS no: 600293; Active phase: DB-5; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Volatile antioxidants produced from heated corn oil/glycine model system, J. Agric. Food Chem., 39(11), 1991, 1990-1993.) NIST Spectra nist ri
      1229 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 320 C; End time: 45 min; Start time: 5 min; CAS no: 600293; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Nebesny, E.; Budryn, G.; Kula, J.; Majda, T., The effect of roasting method on headspace composition of robusta coffee bean aroma, Eur. Food Res. Technol., 225, 2007, 9-19.) NIST Spectra nist ri
      1280 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; Start time: 8 min; CAS no: 600293; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ishikawa, M.; Ito, O.; Ishizaki, S.; Kurobayashi, Y.; Fujita, A., Solid-phase aroma concentrate extraction (SPACE ): a new headspace technique for more sensitive analysis of volatiles, Flavour Fragr. J., 19, 2004, 183-187.) 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: 140.0±0.0 °C at 760 mmHg
Vapour Pressure: 7.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 35.2±18.7 °C
Index of Refraction: 1.484
Molar Refractivity: 31.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.40
ACD/KOC (pH 5.5): 222.99
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.40
ACD/KOC (pH 7.4): 222.99
Polar Surface Area: 5 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 27.6±7.0 dyne/cm
Molar Volume: 109.2±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2491
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3664.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.971E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -2.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.028
      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)    :   0.4956
   Biowin6 (MITI Non-Linear Model):   0.6144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0984
 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):  1.22E+003 Pa (9.15 mm Hg)
  Log Koa (Koawin est  ): 4.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-009 
       Octanol/air (Koa) model:  2.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.88E-008 
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  2.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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 = 0.820 (BCF = 6.6)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000214 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.664  hours
    Half-Life from Model Lake :      121.8  hours   (5.073 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                9.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.39            1.28         1000       
   Water     34              360          1000       
   Soil      65.4            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 265 hr

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