ChemSpider 2D Image | 2,4-Dimethylpyrrole | C6H9N

2,4-Dimethylpyrrole

  • Molecular FormulaC6H9N
  • Average mass95.142 Da
  • Monoisotopic mass95.073502 Da
  • ChemSpider ID36149

More details:

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

1H-Pyrrole, 2,4-dimethyl- [ACD/Index Name]
2,4-Dimethyl-1H-pyrrol [German] [ACD/IUPAC Name]
2,4-Dimethyl-1H-pyrrole [ACD/IUPAC Name]
2,4-Diméthyl-1H-pyrrole [French] [ACD/IUPAC Name]
2,4-Dimethylpyrrole
210-912-2 [EINECS]
625-82-1 [RN]
MFCD00192088 [MDL number]
"1H-PYRROLE, 2,4-DIMETHYL-"
"1H-PYRROLE, 2,4-DIMETHYL-"|"2,4-DIMETHYL-1H-PYRROLE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YNQ49M599X [DBID]
390836_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC81347 [DBID]
UNII:YNQ49M599X [DBID]
UNII-YNQ49M599X [DBID]
ZINC01574400 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      889 (estimated with error: 83) NIST Spectra mainlib_51944, replib_118155

    • Retention Index (Normal Alkane):

      1612.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 240 C; Start time: 2 min; CAS no: 625821; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Barrio, M.E.; Lliberia, J.Ll.; Comellas, L.; Broto-Puig, F., Pyrolysis-gas chromatography applied to the study of organic matter evolution in sewage sludge-amended soils using nitrogen-phosphorus, flame ionization and mass spectrometric detection, J. Chromatogr. A, 719, 1996, 131-139.) NIST Spectra nist ri

    • Retention Index (Linear):

      842 (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: 625821; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH, temperature, and moisture on the formation of volatile compounds in glycine/glucose model systems, J. Agric. Food Chem., 49, 2001, 4315-4323., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 625821; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) 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: 171.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 56.6±10.0 °C
Index of Refraction: 1.517
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.30
ACD/KOC (pH 5.5): 233.63
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.30
ACD/KOC (pH 7.4): 233.68
Polar Surface Area: 16 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 100.3±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  168 deg C

 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) =  2290.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-005  atm-m3/mole
   Group Method:   1.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.645E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8116
   Biowin2 (Non-Linear Model)     :   0.9433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8392  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5284
   Biowin6 (MITI Non-Linear Model):   0.6533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  208 Pa (1.56 mm Hg)
  Log Koa (Koawin est  ): 5.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-008 
       Octanol/air (Koa) model:  5.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-007 
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  4.04E-006 

 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): 8.37E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.3
      Log Koc:  2.372 

 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:  1.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      51.09  hours   (2.129 days)
    Half-Life from Model Lake :      639.2  hours   (26.63 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.169           1.28         1000       
   Water     32.3            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 397 hr

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