ChemSpider 2D Image | 2-Ethoxyphenol | C8H10O2

2-Ethoxyphenol

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID60121

More details:






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

Guaethol
2-Ethoxyphenol [ACD/IUPAC Name]
2-Ethoxyphenol [German] [ACD/IUPAC Name]
2-Éthoxyphénol [French] [ACD/IUPAC Name]
2-Ethyloxyphenol
O-ETHOXYPHENOL
Phenol, 2-ethoxy- [ACD/Index Name]
Phenol, o-ethoxy-
[94-71-3]
1,2-Benzenediol, ethyl-
More...

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

15911_FLUKA [DBID]
250910_ALDRICH [DBID]
MFCD00002187 [DBID]
NSC 1809 [DBID]
NSC1809 [DBID]
ZINC00404747 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/38 Alfa Aesar B24755
      26-36/37 Alfa Aesar B24755
      26-36/37-60 Alfa Aesar B24755
      Danger Biosynth W-100188
      GHS05; GHS07 Biosynth W-100188
      H302; H315; H318; H335 Biosynth W-100188
      H302-H315-H319 Alfa Aesar B24755
      P261; P280; P305+P351+P338 Biosynth W-100188
      P280h-P305+P351+P338 Alfa Aesar B24755
      Warning Alfa Aesar B24755
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24755
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24755
  • Gas Chromatography
    • Retention Index (Kovats):

      1190 (estimated with error: 89) NIST Spectra mainlib_70025, replib_249713, replib_230025
      1127.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 94713; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Start T: 110 C; CAS no: 94713; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Hazai, I.; Ledniczky, L., Gas chromatographic-mass spectrometric identification of impurities in 1,2-diethoxybenzene, J. Chromatogr., 520, 1990, 149-155.) NIST Spectra nist ri
    • Retention Index (Linear):

      1124.7 (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: 94713; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 219.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 91.1±0.0 °C
Index of Refraction: 1.527
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.48
ACD/KOC (pH 5.5): 211.99
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.46
ACD/KOC (pH 7.4): 211.57
Polar Surface Area: 29 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 128.4±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) =  1.68
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.063  (Modified Grain method)
    MP  (exp database):  29 deg C
    BP  (exp database):  217 deg C
    Subcooled liquid VP: 0.0684 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):  3132
       log Kow used: 1.68 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-008  atm-m3/mole
   Group Method:   7.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.657E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (exp database)
  Log Kaw used:  -5.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9295
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7652  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6432
   Biowin6 (MITI Non-Linear Model):   0.7820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6595
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.12 Pa (0.0684 mm Hg)
  Log Koa (Koawin est  ): 7.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-007 
       Octanol/air (Koa) model:  6.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-005 
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  0.000522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1418 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.2
      Log Koc:  2.555 

 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 = 0.594 (BCF = 3.923)
       log Kow used: 1.68 (expkow database)

 Volatilization from Water:
    Henry LC:  7.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      954.4  hours   (39.77 days)
    Half-Life from Model Lake : 1.051E+004  hours   (437.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.802           7.31         1000       
   Water     35.6            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0944          3.24e+003    0          
     Persistence Time: 401 hr




                    

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