ChemSpider 2D Image | 6-Methoxyquinaldonitrile | C11H8N2O

6-Methoxyquinaldonitrile

  • Molecular FormulaC11H8N2O
  • Average mass184.194 Da
  • Monoisotopic mass184.063660 Da
  • ChemSpider ID200747

More details:

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

2-Cyano-6-methoxyquinoline
2-Quinolinecarbonitrile, 6-methoxy- [ACD/Index Name]
5467-79-8 [RN]
6-Methoxy-2-chinolincarbonitril [German] [ACD/IUPAC Name]
6-Méthoxy-2-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
6-Methoxy-2-quinolinecarbonitrile [ACD/IUPAC Name]
6-Methoxyquinaldonitrile
6-methoxyquinoline-2-carbonitrile
6-Methoxy-quinoline-2-carbonitrile
MFCD00023938 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

673528_ALDRICH [DBID]
AIDS087606 [DBID]
AIDS-087606 [DBID]
NSC25415 [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: 362.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.9±22.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 53.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.70
    ACD/KOC (pH 5.5): 176.94
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.70
    ACD/KOC (pH 7.4): 176.94
    Polar Surface Area: 46 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 149.5±5.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000337 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):  877.6
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1419.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -7.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0988
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4725
   Biowin6 (MITI Non-Linear Model):   0.3509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4574
 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):  0.0449 Pa (0.000337 mm Hg)
  Log Koa (Koawin est  ): 9.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-005 
       Octanol/air (Koa) model:  0.000899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  0.0671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2766 E-12 cm3/molecule-sec
      Half-Life =     1.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  775.8
      Log Koc:  2.890 

 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 = 0.663 (BCF = 4.606)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+006  hours   (8.425E+004 days)
    Half-Life from Model Lake : 2.206E+007  hours   (9.191E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00411         40.9         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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