ChemSpider 2D Image | 4KBE4P5B6S | C5H5NO

4KBE4P5B6S

  • Molecular FormulaC5H5NO
  • Average mass95.099 Da
  • Monoisotopic mass95.037117 Da
  • ChemSpider ID7683

More details:






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

109-00-2 [RN]
203-637-4 [EINECS]
3-Pyridinol [ACD/Index Name] [ACD/IUPAC Name]
3-Pyridinol [German] [ACD/Index Name] [ACD/IUPAC Name]
3-Pyridinol [French] [ACD/Index Name] [ACD/IUPAC Name]
3-Pyridyl alcohol
4KBE4P5B6S
m-Hydroxypyridine
pyridin-3-ol
T6NJ CQ [WLN]
More...

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

AC-907/25014060 [DBID]
AI3-19237 [DBID]
AIDS020387 [DBID]
AIDS-020387 [DBID]
CCRIS 4693 [DBID]
H57009_ALDRICH [DBID]
MFCD00006378 [DBID]
NSC 18470 [DBID]
NSC18470 [DBID]
ZINC00967325 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-yellow Solid Novochemy [NC-30627]
    • Safety:

      20/21/22 Novochemy [NC-30627]
      20/21/36/37/39 Novochemy [NC-30627]
      26-37 Alfa Aesar A13910
      36/37/38 Alfa Aesar A13910
      GHS07 Biosynth W-108709
      GHS07; GHS09 Novochemy [NC-30627]
      H315; H319; H335 Biosynth W-108709
      H315-H319-H335 Alfa Aesar A13910
      H332; H403 Novochemy [NC-30627]
      Harmful/Irritant/Store under Argon SynQuest 4H56-1-T6, 59927
      IRRITANT Matrix Scientific 074987
      P261; P305+P351+P338 Biosynth W-108709
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13910
      P305+P351+P338; P376; P270 Novochemy [NC-30627]
      R52/53 Novochemy [NC-30627]
      Warning Alfa Aesar A13910
      Warning Biosynth W-108709
      Warning Novochemy [NC-30627]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13910
      Xi Abblis Chemicals AB1005330
    • Chemical Class:

      A monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning lea ves of <ital>Salvia divinorum</ital>, a Mexican psychoactive plant. ChEBI CHEBI:87440
  • Gas Chromatography
    • Retention Index (Kovats):

      895 (estimated with error: 89) NIST Spectra mainlib_829, replib_228109
    • Retention Index (Normal Alkane):

      2450 (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: 40 C; End T: 210 C; End time: 70 min; Start time: 5 min; CAS no: 109002; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Moon, J.-K.; Shibamoto, T., Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beans, J. Agric. Food Chem., 57(13), 2009, 5823-5831.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 318.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 146.6±20.4 °C
Index of Refraction: 1.560
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 51.85
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 56.22
Polar Surface Area: 33 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 81.1±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) =  0.32
    Log Kow (Exper. database match) =  0.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0471  (Modified Grain method)
    MP  (exp database):  127.5 deg C
    Subcooled liquid VP: 0.497 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):  4.698e+004
       log Kow used: 0.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.33e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24978 mg/L
    Wat Sol (Exper. database match) =  33300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-010  atm-m3/mole
   Group Method:   7.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (exp database)
  Log Kaw used:  -7.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6635
   Biowin2 (Non-Linear Model)     :   0.7168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4928
   Biowin6 (MITI Non-Linear Model):   0.5718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1762
 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):  66.3 Pa (0.497 mm Hg)
  Log Koa (Koawin est  ): 8.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-008 
       Octanol/air (Koa) model:  2.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-006 
       Mackay model           :  3.62E-006 
       Octanol/air (Koa) model:  0.00197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4641 E-12 cm3/molecule-sec
      Half-Life =     1.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.46
      Log Koc:  1.728 

 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: 0.48 (expkow database)

 Volatilization from Water:
    Henry LC:  7.39E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.726E+005  hours   (3.219E+004 days)
    Half-Life from Model Lake : 8.429E+006  hours   (3.512E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.017           39.7         1000       
   Water     37.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr




                    

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