ChemSpider 2D Image | 8-Ethoxyquinoline | C11H11NO

8-Ethoxyquinoline

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID66419

More details:

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

1555-94-8 [RN]
216-308-5 [EINECS]
8-Ethoxychinolin [German] [ACD/IUPAC Name]
8-Éthoxyquinoléine [French] [ACD/IUPAC Name]
8-Ethoxyquinoline [ACD/IUPAC Name]
MFCD00039728 [MDL number]
Quinoline, 8-ethoxy- [ACD/Index Name]
56124-48-2 [RN]
8-ETHOXY QUINOLINE
8-ethoxy-quinoline
More...

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

16687500TQ [DBID]
AIDS029462 [DBID]
AIDS-029462 [DBID]
CCRIS 4693 [DBID]
CCRIS 7822 [DBID]
NCI60_016213 [DBID]
NSC646914 [DBID]
UNII:16687500TQ [DBID]
UNII-16687500TQ [DBID]
ZINC00400084 [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: 294.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 108.0±10.1 °C
Index of Refraction: 1.596
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.68
ACD/KOC (pH 5.5): 439.57
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.95
ACD/KOC (pH 7.4): 442.97
Polar Surface Area: 22 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 157.3±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) =  2.71
    Log Kow (Exper. database match) =  2.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (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):  711.3
       log Kow used: 2.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1312.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-008  atm-m3/mole
   Group Method:   1.69E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (exp database)
  Log Kaw used:  -5.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7970
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4912
   Biowin6 (MITI Non-Linear Model):   0.5044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3879
 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  ): 7.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-006 
       Octanol/air (Koa) model:  1.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000254 
       Mackay model           :  0.000562 
       Octanol/air (Koa) model:  0.00158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.1050 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 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    :  2462
      Log Koc:  3.391 

 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 = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      457.3  hours   (19.05 days)
    Half-Life from Model Lake :       5099  hours   (212.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.45  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       0.214           1.91         1000       
   Water     29.4            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 429 hr

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