2,4-Dimethyl-1H-pyrrole C6H9N structure – Flashcards

Flashcard maker : Adam Howard

Molecular Formula C6H9N
Average mass 95.142 Da
Density 0.9±0.1 g/cm3
Boiling Point 171.0±0.0 °C at 760 mmHg
Flash Point 56.6±10.0 °C
Molar Refractivity 30.3±0.3 cm3
Polarizability 12.0±0.5 10-24cm3
Surface Tension 34.0±3.0 dyne/cm
Molar Volume 100.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      165-167 °C SynQuest 78620, 3H31-1-38
    • Experimental Flash Point:

      113 °C SynQuest 78620, 3H31-1-38
    • Experimental Gravity:

      0.924 g/mL SynQuest 3H31-1-38
      0.92 g/mL Fluorochem
      0.92 g/l Fluorochem 208596
    • Experimental Refraction Index:

      1.5 SynQuest 78620, 3H31-1-38
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      GHS07 Biosynth W-104991
      GHS07; GHS09 Novochemy
      H315; H319; H335 Biosynth W-104991
      H332; H403 Novochemy
      Irritant/Air Sensitive/Store under Argon SynQuest 3H31-1-38, 78620
      P261; P305+P351+P338 Biosynth W-104991
      P305+P351+P338; P376; P270 Novochemy
      R22 Novochemy
      Warning Biosynth W-104991
      Warning Novochemy
      Xi Abblis Chemicals AB1007930
  • 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

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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