ChemSpider 2D Image | Ethoxyquin | C14H19NO

Ethoxyquin

  • Molecular FormulaC14H19NO
  • Average mass217.307 Da
  • Monoisotopic mass217.146667 Da
  • ChemSpider ID3177

More details:



Featured data source



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

6-Ethoxy-2,2,4-trimethyl-1,2-dihydrochinolin [German] [ACD/IUPAC Name]
6-Éthoxy-2,2,4-triméthyl-1,2-dihydroquinoléine [French] [ACD/IUPAC Name]
6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline [ACD/IUPAC Name]
91-53-2 [RN]
Ethoxychin [Czech]
Ethoxyquin [Wiki]
Quinoline, 6-ethoxy-1,2-dihydro-2,2,4-trimethyl- [ACD/Index Name]
Santoflex
[91-53-2]
1,2-Dihydro-2,2,4-trimethyl-6-ethoxyquinoline
More...

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

USAF B 24 [DBID]
02810_FLUKA [DBID]
45480_RIEDEL [DBID]
AI3-17715 [DBID]
Amea 100 [DBID]
Caswell No. 427D [DBID]
CCRIS 2513 [DBID]
DivK1c_000183 [DBID]
E8260_SIGMA [DBID]
EPA Pesticide Chemical Code 055501 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow to brown liquid with an unpleasant, Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with oxidizing agents,strong acids. Polymerizes if heated. May polymerize uponexposure to light and air. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 800 mg kg-1, IPR-MUS LD50 200 mg kg-1, ORL-MUS LD50 1730 mg kg-1, IVN-MUS LD50 178 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS07 Biosynth W-100306
      H302 Biosynth W-100306
      H302 LKT Labs [E7329]
      None LKT Labs [E7329]
      P301+P312; P330 Biosynth W-100306
      R22 LKT Labs [E7329]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-100306
      Xn LKT Labs [E7329]
    • Therapeutical Effect:

      antioxidant Microsource [01500998]
    • Drug Status:

      experimental Microsource [01500998]
    • Compound Source:

      synthetic Microsource [01500998]
  • Gas Chromatography
    • Retention Index (Kovats):

      1807 (estimated with error: 89) NIST Spectra mainlib_341361, replib_232818
    • Retention Index (Normal Alkane):

      1717.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 91532; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1714.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 91532; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 333.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 137.8±17.3 °C
Index of Refraction: 1.512
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 200.77
ACD/KOC (pH 5.5): 1427.25
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.30
ACD/KOC (pH 7.4): 1893.06
Polar Surface Area: 21 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 222.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000132  (Modified Grain method)
    BP  (exp database):  123-125 @ 2 mm Hg deg C
    Subcooled liquid VP: 0.000795 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):  17.46
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -5.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3583
   Biowin2 (Non-Linear Model)     :   0.1886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2527
   Biowin6 (MITI Non-Linear Model):   0.0866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2501
 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):  0.106 Pa (0.000795 mm Hg)
  Log Koa (Koawin est  ): 8.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  0.000184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2352 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1190
      Log Koc:  3.076 

 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 = 2.284 (BCF = 192.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3568  hours   (148.7 days)
    Half-Life from Model Lake : 3.905E+004  hours   (1627 days)

 Removal In Wastewater Treatment:
    Total removal:              24.51  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0431          1            1000       
   Water     17.3            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  3               8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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