2-Picolylamine C6H8N2 structure – Flashcards

Flashcard maker : Jennifer Hawkins

C6H8N2 structure
Molecular Formula C6H8N2
Average mass 108.141 Da
Density 1.1±0.1 g/cm3
Boiling Point 203.0±0.0 °C at 760 mmHg
Flash Point 90.0±0.0 °C
Molar Refractivity 32.8±0.3 cm3
Polarizability 13.0±0.5 10-24cm3
Surface Tension 46.0±3.0 dyne/cm
Molar Volume 102.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -20 °C SynQuest
      -20 °C Alfa Aesar
      81 °C Jean-Claude Bradley Open Melting Point Dataset 17974
      -20 °C Jean-Claude Bradley Open Melting Point Dataset 995, 27538, 27539, 27540
      20 °C Jean-Claude Bradley Open Melting Point Dataset 27538, 27539, 27540
      -20 °C Alfa Aesar B23208
      -20 °C SynQuest 61913, 3H30-1-T0
      20 °C LabNetwork LN00220481
    • Experimental Boiling Point:

      202-204 °C Alfa Aesar
      202-204 °C Alfa Aesar B23208
      202-204 °C SynQuest 61913, 3H30-1-T0
      197 °C Oakwood 009750
      197 °C LabNetwork LN00220481
    • Experimental Flash Point:

      90 °C Alfa Aesar
      90 °C Alfa Aesar
      90 °F (32.2222 °C)
      Alfa Aesar B23208
      90 °C SynQuest 61913, 3H30-1-T0
      90 °C Oakwood 009750
      194 °C LabNetwork LN00220481
    • Experimental Gravity:

      20 g/mL Merck Millipore 2462
      20 g/l Merck Millipore 2462, 814427
      1.049 g/mL Alfa Aesar B23208
      1.049 g/mL SynQuest 3H30-1-T0
      1.049 g/mL Oakwood 009750
      1.049 g/l Fluorochem 009750
    • Experimental Refraction Index:

      1.544 Alfa Aesar B23208
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29327]
    • Safety:

      20/21/22 Novochemy
      [NC-29327]
      20/21/36/37/39 Novochemy
      [NC-29327]
      20-23-26-36/37/39-45-60 Alfa Aesar B23208
      26-36/37/39-45 Alfa Aesar B23208
      34 Alfa Aesar B23208
      8 Alfa Aesar B23208
      Corrosive/Harmful/Light Sensitive/Air Sensitive/Store under Argon SynQuest 3H30-1-T0, 61913
      Danger Alfa Aesar B23208
      Danger Biosynth W-106551
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23208
      GHS05 Biosynth W-106551
      GHS07; GHS09 Novochemy
      [NC-29327]
      H304; H403 Novochemy
      [NC-29327]
      H314 Alfa Aesar B23208
      H314 Biosynth W-106551
      P280; P305+P351+P338; P310 Biosynth W-106551
      P280-P305+P351+P338-P309-P310 Alfa Aesar B23208
      P305+P351+P338; P376; P270 Novochemy
      [NC-29327]
      R20/21/22,R34 SynQuest 3H30-1-T0, 61913
      R22 Novochemy
      [NC-29327]
      S6,S7,S23,S24/25,S26,S36/37/39,S45 SynQuest 3H30-1-T0, 61913
      Warning Novochemy
      [NC-29327]
  • Gas Chromatography
    • Retention Index (Kovats):

      1030 (estimated with error: 83) NIST Spectra mainlib_234742, replib_70960
      1075 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 3731519; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
      1748 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 3731519; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
    • Retention Index (Linear):

      1066.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 3731519; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1054 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 3731519; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      1690 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 3731519; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) 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: 203.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.552
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -3.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.27
Polar Surface Area: 39 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 102.6±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) = -0.48
 Log Kow (Exper. database match) = -0.21
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 193.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 21.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0832 (Modified Grain method)
 MP (exp database): 81 deg C
 BP (exp database): 203 deg C
 Subcooled liquid VP: 0.285 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): 1e+006
 log Kow used: -0.21 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.01E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.184E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.21 (exp database)
 Log Kaw used: -7.485 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.275
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6953
 Biowin2 (Non-Linear Model) : 0.7201
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7705 (weeks )
 Biowin4 (Primary Survey Model) : 3.7163 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3674
 Biowin6 (MITI Non-Linear Model): 0.2719
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2654
 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): 38 Pa (0.285 mm Hg)
 Log Koa (Koawin est ): 7.275
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.89E-008 
 Octanol/air (Koa) model: 4.62E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.85E-006 
 Mackay model : 6.32E-006 
 Octanol/air (Koa) model: 0.00037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.6056 E-12 cm3/molecule-sec
 Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.194 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.58E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 389
 Log Koc: 2.590 

 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: -0.21 (expkow database)

 Volatilization from Water:
 Henry LC: 8.01E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.601E+005 hours (3.167E+004 days)
 Half-Life from Model Lake : 8.292E+006 hours (3.455E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 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 0.0185 8.39 1000 
 Water 38.8 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0714 3.24e+003 0 
 Persistence Time: 574 hr




 

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