ChemSpider 2D Image | 6-Methoxyquinaldine | C11H11NO

6-Methoxyquinaldine

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID63814

More details:

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

1078-28-0 [RN]
214-080-1 [EINECS]
2-Methyl-6-methoxyquinoline
6-Methoxy-2-methylchinolin [German] [ACD/IUPAC Name]
6-Méthoxy-2-méthylquinoléine [French] [ACD/IUPAC Name]
6-Methoxy-2-methylquinoline [ACD/IUPAC Name]
6-Methoxyquinaldine
Quinoline, 6-methoxy-2-methyl- [ACD/Index Name]
[1078-28-0] [RN]
2-Methy-6-methoxyquinolinel
More...

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

MFCD00006761 [DBID]
103292_ALDRICH [DBID]
1078--28-0 [DBID]
CCRIS 4693 [DBID]
NSC 15557 [DBID]
NSC15557 [DBID]
ZINC00157422 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B22199
      36/37/38 Alfa Aesar B22199
      H315-H319-H335 Alfa Aesar B22199
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22199
      Warning Alfa Aesar B22199
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22199
  • Gas Chromatography

    • Retention Index (Kovats):

      1528 (estimated with error: 89) NIST Spectra mainlib_59489, replib_227971

    • Retention Index (Normal Alkane):

      1514 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 1078280; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 286.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 104.9±12.0 °C
Index of Refraction: 1.599
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 12.72
ACD/KOC (pH 5.5): 153.02
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 40.86
ACD/KOC (pH 7.4): 491.39
Polar Surface Area: 22 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 157.1±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.0032 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):  255.5
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1347.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-008  atm-m3/mole
   Group Method:   1.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.188E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -5.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.9669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4750
   Biowin6 (MITI Non-Linear Model):   0.4440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0856
 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):  0.427 Pa (0.0032 mm Hg)
  Log Koa (Koawin est  ): 8.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-006 
       Octanol/air (Koa) model:  7.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000254 
       Mackay model           :  0.000562 
       Octanol/air (Koa) model:  0.00626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0597 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2118
      Log Koc:  3.326 

 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 = 1.434 (BCF = 27.13)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      446.8  hours   (18.61 days)
    Half-Life from Model Lake :       4984  hours   (207.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.24  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.03  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.187           3.95         1000       
   Water     20.9            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.29            8.1e+003     0          
     Persistence Time: 981 hr

Click to predict properties on the Chemicalize site


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