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Home Page Flashcards 2-Hydroxy-5-picoline C6H7NO structure - Flashcards

2-Hydroxy-5-picoline C6H7NO structure – Flashcards

Flashcard maker : David Dunn

Molecular Formula C6H7NO
Average mass 109.126 Da
Density 1.1±0.1 g/cm3
Boiling Point 304.2±15.0 °C at 760 mmHg
Flash Point 170.6±5.3 °C
Molar Refractivity 30.4±0.3 cm3
Polarizability 12.1±0.5 10-24cm3
Surface Tension 31.6±3.0 dyne/cm
Molar Volume 103.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      180 °C Manchester Organics R19126
      185 °C Jean-Claude Bradley Open Melting Point Dataset 2723
      183-187 °C Alfa Aesar L19528
      179-181 °C Acemol AMPD00045
      171-178 °C Oakwood
      [037381]
      182-183 °C Oakwood
      [318707]
      183 °C Biosynth J-400715
      183-187 °C LabNetwork LN00005245

    • Experimental Boiling Point:

      304.2 °C Biosynth J-400715
      304.2 °C LabNetwork LN00005245

    • Experimental Flash Point:

      170.6 °C LabNetwork LN00005245

    • Experimental Gravity:

      133.6 g/mL Biosynth J-400715
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      184 °C TCI
      184 °C TCI H1167
  • Miscellaneous

    • Appearance:

      Not Available Novochemy
      [NC-07073]
      Yellow Powder Novochemy
      [NC-16778]

    • Safety:

      20/21/22 Novochemy
      [NC-07073]
      ,
      [NC-16778]
      20/21/36/37/39 Novochemy
      [NC-07073]
      ,
      [NC-16778]
      26-37 Alfa Aesar L19528
      36/37/38 Alfa Aesar L19528
      GHS07; GHS09 Novochemy
      [NC-07073]
      ,
      [NC-16778]
      H315-H319-H335 Alfa Aesar L19528
      H332; H403 Novochemy
      [NC-07073]
      ,
      [NC-16778]
      IRRITANT Matrix Scientific 072684
      Irritant SynQuest 4H01-1-5K, 53185, G311-A-39
      P280g-P305+P351+P338 Alfa Aesar L19528
      P309+P311; P211; P242 Novochemy
      [NC-07073]
      ,
      [NC-16778]
      R52/53 Novochemy
      [NC-07073]
      ,
      [NC-16778]
      Warning Alfa Aesar L19528
      Warning Novochemy
      [NC-07073]
      ,
      [NC-16778]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L19528
      Xn Abblis Chemicals AB1005328
  • Gas Chromatography

    • Retention Index (Kovats):

      937 (estimated with error: 83) NIST Spectra mainlib_256485, replib_1458

    • Retention Index (Normal Alkane):

      1191 (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: 260 C; CAS no: 1003685; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 47, 1999, 643-647.) NIST Spectra nist ri
      2001 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 1003685; Active phase: Supelcowax-10; Data type: Normal alkane RI; Authors: Jung, E.-J.; Kim, J.-P.; Cho, J.-E.; Lee, J.-W.; Lee, Y.-B.; Kim, W.-J., effect of extraction solvent on volatile compounds of garlic oleoresin, J. Korean Soc. Food Sci. Nutr., 30(6), 2001, 1033-1037.) 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: 304.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 170.6±5.3 °C
Index of Refraction: 1.500
Molar Refractivity: 30.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.45
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.45
Polar Surface Area: 29 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 103.6±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) = 0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 275.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 71.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000113 (Modified Grain method)
 MP (exp database): 130 deg C
 BP (exp database): 308 deg C
 Subcooled liquid VP: 0.00127 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): 6.181e+004
 log Kow used: 0.29 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5151e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.78E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.625E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.29 (KowWin est)
 Log Kaw used: -6.138 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.428
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9057
 Biowin2 (Non-Linear Model) : 0.9845
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9038 (weeks )
 Biowin4 (Primary Survey Model) : 3.8957 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5331
 Biowin6 (MITI Non-Linear Model): 0.5905
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0319
 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): 0.169 Pa (0.00127 mm Hg)
 Log Koa (Koawin est ): 6.428
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.77E-005 
 Octanol/air (Koa) model: 6.58E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00064 
 Mackay model : 0.00142 
 Octanol/air (Koa) model: 5.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.5360 E-12 cm3/molecule-sec
 Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.819 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
 Half-Life = 0.218 Days (at 7E11 mol/cm3)
 Half-Life = 5.224 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 50.36
 Log Koc: 1.702 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.29 (estimated)

 Volatilization from Water:
 Henry LC: 1.78E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.436E+004 hours (1432 days)
 Half-Life from Model Lake : 3.749E+005 hours (1.562E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.196 2.71 1000 
 Water 42.6 360 1000 
 Soil 57.1 720 1000 
 Sediment 0.0794 3.24e+003 0 
 Persistence Time: 432 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 275.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 71.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000113 (Modified Grain method)
 MP (exp database): 130 deg C
 BP (exp database): 308 deg C
 Subcooled liquid VP: 0.00127 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): 6.181e+004
 log Kow used: 0.29 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5151e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.78E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.625E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.29 (KowWin est)
 Log Kaw used: -6.138 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.428
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9057
 Biowin2 (Non-Linear Model) : 0.9845
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9038 (weeks )
 Biowin4 (Primary Survey Model) : 3.8957 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5331
 Biowin6 (MITI Non-Linear Model): 0.5905
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0319
 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): 0.169 Pa (0.00127 mm Hg)
 Log Koa (Koawin est ): 6.428
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.77E-005 
 Octanol/air (Koa) model: 6.58E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00064 
 Mackay model : 0.00142 
 Octanol/air (Koa) model: 5.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.5360 E-12 cm3/molecule-sec
 Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.819 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
 Half-Life = 0.218 Days (at 7E11 mol/cm3)
 Half-Life = 5.224 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 50.36
 Log Koc: 1.702 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.29 (estimated)

 Volatilization from Water:
 Henry LC: 1.78E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.436E+004 hours (1432 days)
 Half-Life from Model Lake : 3.749E+005 hours (1.562E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.196 2.71 1000 
 Water 42.6 360 1000 
 Soil 57.1 720 1000 
 Sediment 0.0794 3.24e+003 0 
 Persistence Time: 432 hr

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