ChemSpider 2D Image | 3-Ethoxyphenol | C8H10O2


  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID62517

More details:

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

3-Ethoxyphenol [ACD/IUPAC Name]
3-Ethoxyphenol [German] [ACD/IUPAC Name]
3-Éthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 3-ethoxy- [ACD/Index Name]
Phenol, m-ethoxy-
1189493-66-0 [RN]
210-681-8 [EINECS]

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

AI3-00795 [DBID]
MFCD00016450 [DBID]
NSC 4875 [DBID]
NSC4875 [DBID]
ZINC01680430 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B24266
      36/38 Alfa Aesar B24266
      H315-H319 Alfa Aesar B24266
      P280g-P305+P351+P338 Alfa Aesar B24266
      Warning Alfa Aesar B24266
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24266
      WARNING: Irritates skin and eyes Alfa Aesar B24266
  • Gas Chromatography
    • Retention Index (Kovats):

      1190 (estimated with error: 89) NIST Spectra mainlib_230734, replib_3559
    • Retention Index (Linear):

      1264 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 621341; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., 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: 621341; 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: 245.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 122.4±4.8 °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: 2.05
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.77
ACD/KOC (pH 5.5): 325.97
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.64
ACD/KOC (pH 7.4): 324.07
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) =  2.08
    Log Kow (Exper. database match) =  1.98
       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):  0.0261  (Modified Grain method)
    BP  (exp database):  131 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.033 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):  6601
       log Kow used: 1.98 (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:

 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]:  7.188E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (exp database)
  Log Kaw used:  -5.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.725
      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):  4.4 Pa (0.033 mm Hg)
  Log Koa (Koawin est  ): 7.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-007 
       Octanol/air (Koa) model:  1.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-005 
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3134 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  351.8
      Log Koc:  2.546 

 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 = 0.825 (BCF = 6.677)
       log Kow used: 1.98 (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:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.147           1.24         1000       
   Water     32.2            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 413 hr


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