2-Vinylpyridine C7H7N structure

C7H7N structure
Molecular Formula C7H7N
Average mass 105.137 Da
Density 1.0±0.1 g/cm3
Boiling Point 160.3±9.0 °C at 760 mmHg
Flash Point 46.7±0.0 °C
Molar Refractivity 35.3±0.3 cm3
Polarizability 14.0±0.5 10-24cm3
Surface Tension 36.2±3.0 dyne/cm
Molar Volume 108.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-21-23/25-34 Alfa Aesar A14056
      26-36/37/39-45 Alfa Aesar A14056
      4-9-20-23-26-36/37/39-45-60 Alfa Aesar A14056
      6.1 Alfa Aesar A14056
      Danger Alfa Aesar A14056
      Danger Biosynth W-108947
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A14056
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14056
      GHS02; GHS05; GHS06 Biosynth W-108947
      H226; H301; H314; H317; H332 Biosynth W-108947
      H301-H311-H330-H314-H226 Alfa Aesar A14056
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar A14056
      P280; P301+P310; P305+P351+P338; P310 Biosynth W-108947
      Toxic SynQuest 3H32-1-2M
    • Target Organs:

      Intermediates TargetMol T0616
    • Bio Activity:

      Others TargetMol T0616
  • Gas Chromatography
    • Retention Index (Kovats):

      877 (estimated with error: 83) NIST Spectra mainlib_61458, replib_229563
    • Retention Index (Normal Alkane):

      905 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 100696; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
    • Retention Index (Linear):

      932 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 100696; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 160.3±9.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 46.7±0.0 °C
Index of Refraction: 1.563
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 8.72
ACD/KOC (pH 5.5): 155.70
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.42
ACD/KOC (pH 7.4): 186.18
Polar Surface Area: 13 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 108.6±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) = 1.71
 Log Kow (Exper. database match) = 1.54
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 156.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): -15.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.57 (Mean VP of Antoine & Grain methods)
 BP (exp database): 159.5 deg C
 VP (exp database): 2.78E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5460
 log Kow used: 1.54 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.75e+004 mg/L (20 deg C)
 Exper. Ref: GOE,GL (1982)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 29487 mg/L
 Wat Sol (Exper. database match) = 27500.00
 Exper. Ref: GOE,GL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.62E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.512E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.54 (exp database)
 Log Kaw used: -3.830 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.370
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5429
 Biowin2 (Non-Linear Model) : 0.4694
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7527 (weeks )
 Biowin4 (Primary Survey Model) : 3.6773 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4173
 Biowin6 (MITI Non-Linear Model): 0.4005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8749
 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): 371 Pa (2.78 mm Hg)
 Log Koa (Koawin est ): 5.370
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.09E-009 
 Octanol/air (Koa) model: 5.75E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.92E-007 
 Mackay model : 6.47E-007 
 Octanol/air (Koa) model: 4.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.6479 E-12 cm3/molecule-sec
 Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.817 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 4.7E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 103.3
 Log Koc: 2.014 

 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 = 0.486 (BCF = 3.061)
 log Kow used: 1.54 (expkow database)

 Volatilization from Water:
 Henry LC: 3.62E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 166.9 hours (6.954 days)
 Half-Life from Model Lake : 1907 hours (79.44 days)

 Removal In Wastewater Treatment:
 Total removal: 2.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.89 percent
 Total to Air: 0.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.478 3.65 1000 
 Water 38.1 360 1000 
 Soil 61.3 720 1000 
 Sediment 0.0925 3.24e+003 0 
 Persistence Time: 376 hr




 

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