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Search term: QBVUVMNSJBCGOL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-Ethyl-8-methoxyquinoline | C12H13NO

3-Ethyl-8-methoxyquinoline

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID13922770

More details:

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

112955-03-0 [RN]
3-Ethyl-8-methoxychinolin [German] [ACD/IUPAC Name]
3-Éthyl-8-méthoxyquinoléine [French] [ACD/IUPAC Name]
3-Ethyl-8-methoxyquinoline [ACD/IUPAC Name]
Quinoline, 3-ethyl-8-methoxy- [ACD/Index Name]
[112955-03-0] [RN]
2-Boc-5-oxa-2,8-diaza-spiro[3.5]nonan-7-one
3-ethyl-8-methoxy-quinoline
3-Ethyl-8-Methoxyquinoline (en)
MFCD09835283 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 307.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 112.8±12.6 °C
    Index of Refraction: 1.588
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 76.86
    ACD/KOC (pH 5.5): 776.62
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.61
    ACD/KOC (pH 7.4): 784.16
    Polar Surface Area: 22 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 173.6±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000376  (Modified Grain method)
    Subcooled liquid VP: 0.00146 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):  83.1
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  423.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-008  atm-m3/mole
   Group Method:   2.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -5.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8450
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3365
   Biowin6 (MITI Non-Linear Model):   0.2607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2560
 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):  0.195 Pa (0.00146 mm Hg)
  Log Koa (Koawin est  ): 8.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  0.000183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000556 
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.0144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2696 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4178
      Log Koc:  3.621 

 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 = 1.812 (BCF = 64.81)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      386.6  hours   (16.11 days)
    Half-Life from Model Lake :       4332  hours   (180.5 days)

 Removal In Wastewater Treatment:
    Total removal:               8.72  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           3.99         1000       
   Water     18.6            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.766           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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