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Search term: 13472-79-2 (Found by approved synonym)

ChemSpider 2D Image | 5-iodopyridin-2-ol | C5H4INO

5-iodopyridin-2-ol

  • Molecular FormulaC5H4INO
  • Average mass220.996 Da
  • Monoisotopic mass220.933746 Da
  • ChemSpider ID404403

More details:






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

13472-79-2 [RN]
2(1H)-Pyridinone, 5-iodo- [ACD/Index Name]
2-hydroxy-5-iodopyridine
5-Iod-2(1H)-pyridinon [German] [ACD/IUPAC Name]
5-Iodo-2(1H)-pyridinone [ACD/IUPAC Name]
5-Iodo-2(1H)-pyridinone [French] [ACD/IUPAC Name]
5-Iodo-2(1H)-pyridone
5-iodopyridin-2-ol
Pyridine, 2-hydroxy-5-iodo-
"2(1H)-PYRIDINONE, 5-IODO-"
More...

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

MFCD00234058 [DBID]
651435_ALDRICH [DBID]
AIDS020392 [DBID]
AIDS-020392 [DBID]
CCRIS 4693 [DBID]
ZINC02559902 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-08789]
    • Safety:

      20/21/22 Novochemy [NC-08789]
      20/21/36/37/39 Novochemy [NC-08789]
      26-37 Alfa Aesar L20044
      36/37/38 Alfa Aesar L20044
      GHS07; GHS09 Novochemy [NC-08789]
      H315-H319-H335 Alfa Aesar L20044
      H332; H403 Novochemy [NC-08789]
      Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold/Store under Argon SynQuest 4H01-H-X1, 69862
      IRRITANT Alfa Aesar L20044
      IRRITANT Matrix Scientific 018202
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L20044
      P309+P311; P211; P242 Novochemy [NC-08789]
      R52/53 Novochemy [NC-08789]
      Warning Alfa Aesar L20044
      Warning Novochemy [NC-08789]
  • Gas Chromatography

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

Density: 2.1±0.1 g/cm3
Boiling Point: 321.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 148.3±25.9 °C
Index of Refraction: 1.682
Molar Refractivity: 39.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 50.09
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 50.01
Polar Surface Area: 29 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 104.1±5.0 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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000416 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):  1.135e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4000 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89320 mg/L
    Wat Sol (Exper. database match) =  4000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -7.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8525
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1999
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0476
 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):  0.0555 Pa (0.000416 mm Hg)
  Log Koa (Koawin est  ): 7.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-005 
       Octanol/air (Koa) model:  1.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00431 
       Octanol/air (Koa) model:  0.00122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8740 E-12 cm3/molecule-sec
      Half-Life =     0.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113400 E-17 cm3/molecule-sec
      Half-Life =    10.106 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.36
      Log Koc:  1.702 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.087E+005  hours   (2.536E+004 days)
    Half-Life from Model Lake :  6.64E+006  hours   (2.767E+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       0.0192          15.2         1000       
   Water     44.2            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 992 hr




                    

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