ChemSpider 2D Image | 2,6-Dichloro-3-hydroxyisonicotinaldehyde | C6H3Cl2NO2

2,6-Dichloro-3-hydroxyisonicotinaldehyde

  • Molecular FormulaC6H3Cl2NO2
  • Average mass191.999 Da
  • Monoisotopic mass190.954086 Da
  • ChemSpider ID2043684

More details:






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

2,6-Dichlor-3-hydroxyisonicotinaldehyd [German] [ACD/IUPAC Name]
2,6-Dichloro-3-hydroxyisonicotinaldehyde [ACD/IUPAC Name]
2,6-Dichloro-3-hydroxyisonicotinaldéhyde [French] [ACD/IUPAC Name]
2,6-DICHLORO-3-HYDROXYPYRIDINE-4-CARBOXALDEHYDE
4-Pyridinecarboxaldehyde, 2,6-dichloro-3-hydroxy- [ACD/Index Name]
185423-26-1 [RN]
2,6-dichloro-3-hydroxypyridine-4-carbaldehyde
4-PYRIDINECARBOXALDEHYDE,2,6-DICHLORO-3-HYDROXY-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 348.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 164.4±26.5 °C
Index of Refraction: 1.654
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 116.7±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000661 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):  761.6
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -3.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5372
   Biowin2 (Non-Linear Model)     :   0.9372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2262  (months      )
   Biowin4 (Primary Survey Model) :   3.4576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6036
   Biowin6 (MITI Non-Linear Model):   0.3628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7805
 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):  0.0881 Pa (0.000661 mm Hg)
  Log Koa (Koawin est  ): 5.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  1.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0819 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.523 (BCF = 3.333)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      162.7  hours   (6.779 days)
    Half-Life from Model Lake :       1891  hours   (78.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.628           15           1000       
   Water     28.1            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  0.128           1.3e+004     0          
     Persistence Time: 1.06e+003 hr




                    

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