ChemSpider 2D Image | 2-Propionylpyrrole | C7H9NO

2-Propionylpyrrole

  • Molecular FormulaC7H9NO
  • Average mass123.152 Da
  • Monoisotopic mass123.068413 Da
  • ChemSpider ID55200

More details:






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

1-(1H-Pyrrol-2-yl)-1-propanon [German] [ACD/IUPAC Name]
1-(1H-Pyrrol-2-yl)-1-propanone [ACD/IUPAC Name]
1-(1H-Pyrrol-2-yl)-1-propanone [French] [ACD/IUPAC Name]
1-(1H-Pyrrol-2-yl)propan-1-one
1073-26-3 [RN]
1H-Pyrrole, 2-propionyl
1-Propanone, 1-(1H-pyrrol-2-yl)- [ACD/Index Name]
214-026-7 [EINECS]
2-Propionylpyrrole
Ethyl 2-pyrrolyl ketone
More...

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

HGS11XF57F [DBID]
BRN 0108936 [DBID]
FEMA No. 3614 [DBID]
NSC 81353 [DBID]
NSC81353 [DBID]
UNII:HGS11XF57F [DBID]
UNII-HGS11XF57F [DBID]
ZINC01574407 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White crystalline solid; Rubbur, leathery, quinoline-type aroma Food and Agriculture Organization of the United Nations 2-Propionylpyrrole
    • Safety:

      22-36/37/38 Alfa Aesar B23954
      26-36/37 Alfa Aesar B23954
      H302-H315-H319-H335 Alfa Aesar B23954
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23954
      Warning Alfa Aesar B23954
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B23954
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1009 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1073263; Active phase: OV-101; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Cornell University Flavornet, 1997., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1073263; Active phase: RTX-1; Data type: Normal alkane RI; Authors: ChromTech Pty Ltd, Retention Data: Rtx-1, Rtx-5, Rtx-50, Rtx-Stab Kovats RI, 2006.) NIST Spectra nist ri
      1026 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1073263; Active phase: DB-5; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Flavornet, 2004., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1073263; Active phase: RTX-5; Data type: Normal alkane RI; Authors: ChromTech Pty Ltd, Retention Data: Rtx-1, Rtx-5, Rtx-50, Rtx-Stab Kovats RI, 2006.) NIST Spectra nist ri
      1990 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1073263; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2016 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 1073263; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 235.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 101.7±27.3 °C
Index of Refraction: 1.523
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.41
ACD/KOC (pH 5.5): 131.56
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.41
ACD/KOC (pH 7.4): 131.56
Polar Surface Area: 33 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 115.8±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0646  (Modified Grain method)
    Subcooled liquid VP: 0.0768 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):  1.238e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.456E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6957
   Biowin2 (Non-Linear Model)     :   0.6914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5380
   Biowin6 (MITI Non-Linear Model):   0.6486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1043
 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):  10.2 Pa (0.0768 mm Hg)
  Log Koa (Koawin est  ): 7.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-007 
       Octanol/air (Koa) model:  3.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  0.000246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5059 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.4
      Log Koc:  1.685 

 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 = -0.731 (BCF = 0.1857)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.967E+004  hours   (1236 days)
    Half-Life from Model Lake : 3.238E+005  hours   (1.349E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.197           2.53         1000       
   Water     39.5            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0799          3.24e+003    0          
     Persistence Time: 436 hr




                    

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