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Search term: DNTYEVWEOFZXFE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | TDG4 | C6H5NO2

TDG4

  • Molecular FormulaC6H5NO2
  • Average mass123.109 Da
  • Monoisotopic mass123.032028 Da
  • ChemSpider ID5417944

More details:

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

2-Hydroxynicotinaldehyd [German] [ACD/IUPAC Name]
2-hydroxynicotinaldehyde [ACD/IUPAC Name]
2-Hydroxynicotinaldéhyde [French] [ACD/IUPAC Name]
2-Hydroxy-pyridine-3-carbaldehyde
2-Oxo-1,2-dihydropyridin-3-carbaldehyd
2-Oxo-1,2-dihydropyridine-3-carbaldehyde
36404-89-4 [RN]
3-Pyridinecarboxaldehyde, 1,2-dihydro-2-oxo- [ACD/Index Name]
MFCD09909918 [MDL number]
TDG4
More...

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

MFCD07698588 [DBID]
CCRIS 4693 [DBID]
ZINC03883730 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 304.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 137.6±22.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 33.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): -0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.52
    ACD/LogD (pH 7.4): -0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.48
    Polar Surface Area: 50 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 92.8±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
    Subcooled liquid VP: 0.00096 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):  1.516e+005
       log Kow used: -0.22 (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:
       Aldehydes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -9.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1837
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8952  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9025
   Biowin6 (MITI Non-Linear Model):   0.9362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1702
 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):  0.128 Pa (0.00096 mm Hg)
  Log Koa (Koawin est  ): 9.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  0.00055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000846 
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  0.0421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9440 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.571 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.129600 E-17 cm3/molecule-sec
      Half-Life =     8.843 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.268
      Log Koc:  0.797 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.873E+007  hours   (4.114E+006 days)
    Half-Life from Model Lake : 1.077E+009  hours   (4.488E+007 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       0.000155        6.91         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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