ChemSpider 2D Image | Nicotinyl alcohol | C6H7NO

Nicotinyl alcohol

  • Molecular FormulaC6H7NO
  • Average mass109.126 Da
  • Monoisotopic mass109.052765 Da
  • ChemSpider ID7229

More details:



Featured data source



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

(Pyridin-3-yl)methanol
100-55-0 [RN]
3-(Hydroxymethyl)pyridine
3-hydroxymethylpyridine
3-Pyridinemethanol [ACD/Index Name]
3-PYRIDINYLCARBINOL
3-Pyridinylmethanol [ACD/IUPAC Name]
3-Pyridinylmethanol [German] [ACD/IUPAC Name]
3-Pyridinylméthanol [French] [ACD/IUPAC Name]
3-Pyridylmethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS160252 [DBID]
AIDS-160252 [DBID]
BRN 0107851 [DBID]
MFCD00006407 [DBID]
MLS000028906 [DBID]
NSC 526046 [DBID]
NSC526046 [DBID]
NSC526046 (FREE BASE) [DBID]
NU 2121 [DBID]
NU-2121 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1030 (estimated with error: 89) NIST Spectra mainlib_233597, replib_134061, replib_379274
      1092 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 100550; Active phase: SE-30; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 100550; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1119 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 100550; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 100550; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) 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: 266.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 97.5±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): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.82
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.65
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) =  -0.02
       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):  0.00115  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6.5 deg C
    BP  (exp database):  266 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.02 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

 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:   5.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (exp database)
  Log Kaw used:  -7.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.914
      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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 7.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  2.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.00161 

 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): 0.00112 (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: -0.02 (expkow database)

 Volatilization from Water:
    Henry LC:  5.23E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.169E+007  hours   (4.873E+005 days)
    Half-Life from Model Lake : 1.276E+008  hours   (5.316E+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       0.00123         59.3         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr




                    

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