ChemSpider 2D Image | 2-(2-Ethoxyethyl)pyridine | C9H13NO

2-(2-Ethoxyethyl)pyridine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID89197

More details:






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

2-(2-Ethoxyethyl)pyridin [German] [ACD/IUPAC Name]
2-(2-Ethoxyethyl)pyridine [ACD/IUPAC Name]
2-(2-Éthoxyéthyl)pyridine [French] [ACD/IUPAC Name]
249-140-6 [EINECS]
28672-54-0 [RN]
MFCD00023548 [MDL number]
Pyridine, 2-(2-ethoxyethyl)- [ACD/Index Name]
[28672-54-0]
'28672-54-0
29511-09-9 [RN]
More...

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

CCRIS 4693 [DBID]
NSC163912 [DBID]
ZINC01640009 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35573]
    • Safety:

      20/21/22 Novochemy [NC-35573]
      20/21/36/37/39 Novochemy [NC-35573]
      GHS07; GHS09 Novochemy [NC-35573]
      H304; H403 Novochemy [NC-35573]
      P309+P311; P211; P242 Novochemy [NC-35573]
      R22 Novochemy [NC-35573]
      Warning Novochemy [NC-35573]
  • Gas Chromatography
    • Retention Index (Kovats):

      1162 (estimated with error: 89) NIST Spectra mainlib_372942
    • Retention Index (Linear):

      1150 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 28672540; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1209 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 28672540; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) 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: 201.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 72.5±10.6 °C
Index of Refraction: 1.492
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.03
ACD/KOC (pH 5.5): 120.26
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.03
ACD/KOC (pH 7.4): 205.94
Polar Surface Area: 22 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 154.9±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.116  (Modified Grain method)
    Subcooled liquid VP: 0.12 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):  6.843e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-007  atm-m3/mole
   Group Method:   2.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -5.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2283
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3067
   Biowin6 (MITI Non-Linear Model):   0.2365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6888
 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):  16 Pa (0.12 mm Hg)
  Log Koa (Koawin est  ): 6.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  1.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-006 
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3696 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.8
      Log Koc:  2.247 

 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 = 0.508 (BCF = 3.219)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.628E+004  hours   (1095 days)
    Half-Life from Model Lake : 2.868E+005  hours   (1.195E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.231           14.8         1000       
   Water     33.7            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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