ChemSpider 2D Image | 1-(1-Oxido-3-pyridinyl)ethanol | C7H9NO2

1-(1-Oxido-3-pyridinyl)ethanol

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID133264

More details:

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

1-(1-Oxido-3-pyridinyl)ethanol [ACD/IUPAC Name]
1-(1-Oxido-3-pyridinyl)ethanol [German] [ACD/IUPAC Name]
1-(1-oxido-3-pyridinyl)ethanol|3-(1-HYDROXYETHYL)PYRIDINE-N-OXIDE
1-(1-Oxidopyridin-3-yl)ethanol
1-(1-Oxydo-3-pyridinyl)éthanol [French] [ACD/IUPAC Name]
3-Pyridinemethanol, α-methyl-, 1-oxide [ACD/Index Name]
4319-52-2 [RN]
MFCD00023411 [MDL number]
1-(1-oxidopyridin-1-ium-3-yl)ethanol
1-(1-oxidopyridin-5-yl)ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-123/42300627 [DBID]
NSC 152125 [DBID]
NSC152125 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 360.8±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 172.0±20.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 37.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.04
    ACD/LogD (pH 5.5): -1.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.99
    ACD/LogD (pH 7.4): -1.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.99
    Polar Surface Area: 46 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 121.0±7.0 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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000391  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  1.181e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.998e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.106E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8395
   Biowin2 (Non-Linear Model)     :   0.8944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0494  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4798
   Biowin6 (MITI Non-Linear Model):   0.5612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5406
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1151 E-12 cm3/molecule-sec
      Half-Life =     1.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.03
      Log Koc:  1.602 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.135E+006  hours   (4.73E+004 days)
    Half-Life from Model Lake : 1.238E+007  hours   (5.16E+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       0.0143          31.6         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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