ChemSpider 2D Image | 8-Methoxy-2-quinolinecarbaldehyde | C11H9NO2

8-Methoxy-2-quinolinecarbaldehyde

  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID1265903

More details:

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

103854-64-4 [RN]
2-Quinolinecarboxaldehyde, 8-methoxy- [ACD/Index Name]
8-Methoxy-2-chinolincarbaldehyd [German] [ACD/IUPAC Name]
8-Méthoxy-2-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
8-Methoxy-2-quinolinecarbaldehyde [ACD/IUPAC Name]
8-methoxyquinoline-2-carbaldehyde
8-Methoxyquinoline-2-carboxaldehyde
[103854-64-4] [RN]
2-Quinolinecarboxaldehyde,8-methoxy-
8-methoxy-2-quinolinecarboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05864557 [DBID]
CCRIS 4693 [DBID]
ZINC01526654 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 353.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 167.7±22.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 55.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.39
    ACD/KOC (pH 5.5): 301.21
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.40
    ACD/KOC (pH 7.4): 301.30
    Polar Surface Area: 39 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 152.4±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000474 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):  1117
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0750
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8033
   Biowin6 (MITI Non-Linear Model):   0.8591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5799
 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):  0.0632 Pa (0.000474 mm Hg)
  Log Koa (Koawin est  ): 10.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-005 
       Octanol/air (Koa) model:  0.00513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00171 
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  0.291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3505 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.6
      Log Koc:  2.421 

 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 = 0.794 (BCF = 6.228)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.854E+006  hours   (3.272E+005 days)
    Half-Life from Model Lake : 8.568E+007  hours   (3.57E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.001           7.93         1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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