ChemSpider 2D Image | a-Picolyl Alcohol | C6H7NO

a-Picolyl Alcohol

  • Molecular FormulaC6H7NO
  • Average mass109.126 Da
  • Monoisotopic mass109.052765 Da
  • ChemSpider ID10990

More details:



Featured data source



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

(pyridin-2-yl)methanol
2-hydroxymethylpyridine
2-Pyridinemethanol [ACD/Index Name]
2-Pyridinylmethanol [ACD/IUPAC Name]
2-Pyridinylmethanol [German] [ACD/IUPAC Name]
2-Pyridinylméthanol [French] [ACD/IUPAC Name]
586-98-1 [RN]
a-Picolyl Alcohol
pyridin-2-ylmethanol
pyridine-2-ylmethanol
More...

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

55770_FLUKA [DBID]
AE-641/00340018 [DBID]
BRN 0107849 [DBID]
MFCD00006348 [DBID]
NSC47354 [DBID]
P66602_ALDRICH [DBID]
ZINC00158585 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23-26-37 Alfa Aesar A15005
      36/38 Alfa Aesar A15005
      GHS07 Biosynth Q-101881
      H302-H315-H319 Alfa Aesar A15005
      H315; H319; H335 Biosynth Q-101881
      Harmful/Irritant/Light Sensitive/Hygroscopic/Keep Cold/Store under Argon SynQuest 4H01-1-3L
      IRRITANT, HYGROSCOPIC, REFRIGERATE Matrix Scientific 008725
      Irritant/Keep Cold/Hygroscopic SynQuest 4H01-1-3L
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-101881
      P280-P305+P351+P338-P302+P352-P321-P362-P501a Alfa Aesar A15005
      Warning Alfa Aesar A15005
      Warning Biosynth Q-101881
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15005
  • Gas Chromatography
    • Retention Index (Kovats):

      1030 (estimated with error: 89) NIST Spectra mainlib_231280, replib_46291
    • Retention Index (Normal Alkane):

      1305 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 586981; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Ho, C.-T., Volatile compounds generated from thermal reaction of methionine and methionine sulfoxide with or without glucose, J. Agric. Food Chem., 43, 1995, 1641-1646.) NIST Spectra nist ri
    • Retention Index (Linear):

      2110 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 586981; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 586981; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Nakada, Y.; Nakashima, M.; Osajima, Y., Quantitative comparison of volatile flavor compounds in deep-roasted and light-roasted sesame seed oil, J. Agric. Food Chem., 45, 1997, 3193-3196.) 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: 222.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 81.7±20.4 °C
Index of Refraction: 1.551
Molar Refractivity: 30.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.29
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.64
Polar Surface Area: 33 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 96.5±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) =  -0.11
    Log Kow (Exper. database match) =  0.06
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.026  (Modified Grain method)
    BP  (exp database):  112 @ 16 mm Hg deg C
    Subcooled liquid VP: 0.0273 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: 0.06 (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:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-010  atm-m3/mole
   Group Method:   6.74E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.733E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (exp database)
  Log Kaw used:  -7.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6998
   Biowin2 (Non-Linear Model)     :   0.7189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9038  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8010  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4923
   Biowin6 (MITI Non-Linear Model):   0.5684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2209
 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):  3.64 Pa (0.0273 mm Hg)
  Log Koa (Koawin est  ): 7.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-007 
       Octanol/air (Koa) model:  2.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-005 
       Mackay model           :  6.59E-005 
       Octanol/air (Koa) model:  0.00193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3284 E-12 cm3/molecule-sec
      Half-Life =     2.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.66
      Log Koc:  1.195 

 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: 0.06 (expkow database)

 Volatilization from Water:
    Henry LC:  6.74E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.075E+006  hours   (3.781E+005 days)
    Half-Life from Model Lake :   9.9E+007  hours   (4.125E+006 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       0.00158         59.3         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form