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Search term: BFHKYHMCIAMQIN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,6-dihydroxypyridine-3-carbonitrile | C6H4N2O2

2,6-dihydroxypyridine-3-carbonitrile

  • Molecular FormulaC6H4N2O2
  • Average mass136.108 Da
  • Monoisotopic mass136.027283 Da
  • ChemSpider ID90901

More details:

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

2,6-dihydroxypyridine-3-carbonitrile
2-Hydroxy-6-oxo-1,6-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-Hydroxy-6-oxo-1,6-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-Hydroxy-6-oxo-1,6-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
35441-10-2 [RN]
3-Pyridinecarbonitrile, 2,6-dihydroxy- [ACD/Index Name]
(S)-2-amino-2-(4-isopropylphenyl)ethan-1-ol
[35441-10-2] [RN]
1,2-Dihydro-6-hydroxy-2-oxo-3-pyridinecarbonitrile
18266-78-9 [RN]
More...

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

CCRIS 4693 [DBID]
NSC 329880 [DBID]
NSC329880 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 520.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 268.6±30.1 °C
    Index of Refraction: 1.658
    Molar Refractivity: 32.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.85
    ACD/LogD (pH 5.5): -3.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 77 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 103.9±5.0 dyne/cm
    Molar Volume: 87.4±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) =  -2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-008  (Modified Grain method)
    Subcooled liquid VP: 5.33E-007 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):  1.338e+005
       log Kow used: -2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.06  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3586
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9218  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9210  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6790
   Biowin6 (MITI Non-Linear Model):   0.6851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2539
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.11E-005 Pa (5.33E-007 mm Hg)
  Log Koa (Koawin est  ): 9.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  0.000358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.604 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  0.0278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3760 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.928 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.040500 E-17 cm3/molecule-sec
      Half-Life =    28.296 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.678E+009  hours   (1.949E+008 days)
    Half-Life from Model Lake : 5.104E+010  hours   (2.127E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.66e-006       17.4         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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