ChemSpider 2D Image | MFCD12187107 | C7H11N

MFCD12187107

  • Molecular FormulaC7H11N
  • Average mass109.169 Da
  • Monoisotopic mass109.089149 Da
  • ChemSpider ID454748

More details:






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

1H-Pyrrole, 1-propyl- [ACD/Index Name]
1-Propyl-1H-pyrrol [German] [ACD/IUPAC Name]
1-Propyl-1H-pyrrole [ACD/IUPAC Name]
1-Propyl-1H-pyrrole [French] [ACD/IUPAC Name]
MFCD12187107
Pyrrole, 1-propyl
5145-64-2 [RN]
N-propylpyrrole
  • Gas Chromatography
    • Retention Index (Kovats):

      886 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 110 C; CAS no: 5145642; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 321-324.) NIST Spectra nist ri
      910 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 5145642; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      879 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 90 C; CAS no: 5145642; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      889 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 110 C; CAS no: 5145642; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1251 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 90 C; CAS no: 5145642; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1258 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 110 C; CAS no: 5145642; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) 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: 145.5±3.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 41.8±17.1 °C
Index of Refraction: 1.483
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.08
ACD/KOC (pH 5.5): 349.36
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.08
ACD/KOC (pH 7.4): 349.36
Polar Surface Area: 5 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 30.4±7.0 dyne/cm
Molar Volume: 126.2±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  960.8
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1188.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.292E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -1.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6956
   Biowin2 (Non-Linear Model)     :   0.8113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5195
   Biowin6 (MITI Non-Linear Model):   0.6755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4268
 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):  431 Pa (3.23 mm Hg)
  Log Koa (Koawin est  ): 4.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-009 
       Octanol/air (Koa) model:  4.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-007 
       Mackay model           :  5.57E-007 
       Octanol/air (Koa) model:  3.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4649 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.154 (BCF = 14.27)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000341 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.86  hours
    Half-Life from Model Lake :      118.8  hours   (4.951 days)

 Removal In Wastewater Treatment:
    Total removal:              15.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:               13.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.601           2.28         1000       
   Water     27.1            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 297 hr




                    

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