ChemSpider 2D Image | UU7719100 | C5H5NO2

UU7719100

  • Molecular FormulaC5H5NO2
  • Average mass111.099 Da
  • Monoisotopic mass111.032028 Da
  • ChemSpider ID21590

More details:






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

1-Oxyde de -3-pyridinol [French] [ACD/IUPAC Name]
229-545-4 [EINECS]
3-Hydroxypyridine N-Oxide
3-Pyridinol 1-oxide [ACD/IUPAC Name]
3-Pyridinol N-oxide
3-Pyridinol, 1-oxide [ACD/Index Name]
3-Pyridinol-1-oxid [German] [ACD/IUPAC Name]
3-Pyridinol-1-oxide
3-Pyridinol-N-oxide
6602-28-4 [RN]
More...

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

122521_ALDRICH [DBID]
AC-907/25014065 [DBID]
AIDS081860 [DBID]
AIDS-081860 [DBID]
BRN 0107683 [DBID]
CCRIS 4693 [DBID]
NSC 21399 [DBID]
NSC21399 [DBID]
ZINC00152770 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14542]
    • Safety:

      20/21/22 Novochemy [NC-14542]
      20/21/36/37/39 Novochemy [NC-14542]
      GHS07; GHS09 Novochemy [NC-14542]
      H332; H403 Novochemy [NC-14542]
      P309+P311; P211; P242 Novochemy [NC-14542]
      R52/53 Novochemy [NC-14542]
      Warning Novochemy [NC-14542]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 387.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 188.3±20.4 °C
Index of Refraction: 1.554
Molar Refractivity: 28.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.54
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.82
Polar Surface Area: 46 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 89.5±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00579  (Modified Grain method)
    Subcooled liquid VP: 0.0114 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):  1.454e+005
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7223e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.874E-009 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)         :   0.8100
   Biowin2 (Non-Linear Model)     :   0.9110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0078  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.5642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  1.52 Pa (0.0114 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6041 E-12 cm3/molecule-sec
      Half-Life =     1.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.58
      Log Koc:  1.937 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.055E+005  hours   (4397 days)
    Half-Life from Model Lake : 1.151E+006  hours   (4.797E+004 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       0.133           38.9         1000       
   Water     38.9            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 567 hr




                    

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