ChemSpider 2D Image | 2-hydroxyquinoline-3-carbaldehyde | C10H7NO2

2-hydroxyquinoline-3-carbaldehyde

  • Molecular FormulaC10H7NO2
  • Average mass173.168 Da
  • Monoisotopic mass173.047684 Da
  • ChemSpider ID512298

More details:

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

2-hydroxyquinoline-3-carbaldehyde
2-Oxo-1,2-dihydro-3-chinolincarbaldehyd [German] [ACD/IUPAC Name]
2-Oxo-1,2-dihydro-3-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
2-Oxo-1,2-dihydro-3-quinolinecarbaldehyde [ACD/IUPAC Name]
2-oxo-1,2-dihydroquinoline-3-carbaldehyde
3-Quinolinecarboxaldehyde, 1,2-dihydro-2-oxo- [ACD/Index Name]
3-quinolinecarboxaldehyde, 2-hydroxy-
91301-03-0 [RN]
MFCD02642162 [MDL number]
[91301-03-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 16289193 [DBID]
MFCD00563443 [DBID]
ZINC00233846 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 434.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 208.7±28.9 °C
Index of Refraction: 1.685
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.57
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 65.54
Polar Surface Area: 46 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 126.7±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.64E-005 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):  4153
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -10.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1599
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7846  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7740
   Biowin6 (MITI Non-Linear Model):   0.8409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0645
 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):  0.00485 Pa (3.64E-005 mm Hg)
  Log Koa (Koawin est  ): 12.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  0.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3242 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.906 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec
      Half-Life =     3.411 Days (at 7E11 mol/cm3)
      Half-Life =     81.857 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.48
      Log Koc:  1.190 

 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 = 0.342 (BCF = 2.197)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.006E+009  hours   (8.36E+007 days)
    Half-Life from Model Lake : 2.189E+010  hours   (9.12E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       8.44e-006       3.64         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 637 hr

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