ChemSpider 2D Image | 2-Ethoxypyridine | C7H9NO

2-Ethoxypyridine

  • Molecular FormulaC7H9NO
  • Average mass123.152 Da
  • Monoisotopic mass123.068413 Da
  • ChemSpider ID76226

More details:

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

14529-53-4 [RN]
2-Ethoxy pyridine
2-Ethoxypyridin [German] [ACD/IUPAC Name]
2-Ethoxypyridine [ACD/IUPAC Name]
2-Éthoxypyridine [French] [ACD/IUPAC Name]
Pyridine, 2-ethoxy- [ACD/Index Name]
[14529-53-4] [RN]
238-553-7 [EINECS]
238-553-7MFCD00023464
2-Ethoxy Pyridine (en)
More...

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

MFCD00023464 [DBID]
AC-907/25014179 [DBID]
AI3-60422 [DBID]
CCRIS 4693 [DBID]
ZINC00331682 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 164.9±13.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 57.5±10.1 °C
Index of Refraction: 1.491
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.05
ACD/KOC (pH 5.5): 179.59
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.43
ACD/KOC (pH 7.4): 186.38
Polar Surface Area: 22 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 123.2±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) =  1.83
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Yamagami,C et al. (1990a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.936  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2781
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52660 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.454E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -3.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6663
   Biowin2 (Non-Linear Model)     :   0.8665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5902
   Biowin6 (MITI Non-Linear Model):   0.6819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2199
 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):  113 Pa (0.851 mm Hg)
  Log Koa (Koawin est  ): 5.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-008 
       Octanol/air (Koa) model:  7.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.55E-007 
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  6.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2540 E-12 cm3/molecule-sec
      Half-Life =     1.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.2
      Log Koc:  2.337 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  5.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      129.8  hours   (5.408 days)
    Half-Life from Model Lake :       1509  hours   (62.88 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            25           1000       
   Water     34.8            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 730 hr

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