ChemSpider 2D Image | 4-ETHYLCATECHOL | C8H10O2

4-ETHYLCATECHOL

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID63926

More details:

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

1,2-Benzenediol, 4-ethyl- [ACD/Index Name]
1124-39-6 [RN]
214-397-5 [EINECS]
3,4-Dihydroxyethylbenzene
4-Ethyl-1,2-benzenediol [ACD/IUPAC Name]
4-Éthyl-1,2-benzènediol [French] [ACD/IUPAC Name]
4-Ethyl-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-Ethylbenzene-1,2-diol
4-ETHYLCATECHOL
MFCD00015847 [MDL number]
More...

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

574JV8BYR2 [DBID]
CCRIS 4693 [DBID]
UNII:574JV8BYR2 [DBID]
UNII-574JV8BYR2 [DBID]
ZINC00002501 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A12048
      36/37/38 Alfa Aesar A12048
      H315-H319-H335 Alfa Aesar A12048
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12048
      Warning Alfa Aesar A12048
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12048
  • Gas Chromatography

    • Retention Index (Kovats):

      1334 (estimated with error: 70) NIST Spectra mainlib_135987

    • Retention Index (Normal Alkane):

      1392 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 1124396; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 273.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 134.1±16.4 °C
Index of Refraction: 1.579
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.13
ACD/KOC (pH 5.5): 287.77
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.03
ACD/KOC (pH 7.4): 286.36
Polar Surface Area: 40 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 119.1±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000793  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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):  5520
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-011  atm-m3/mole
   Group Method:   1.34E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.612E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -8.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9681
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9317  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3989
   Biowin6 (MITI Non-Linear Model):   0.4425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5099
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 10.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  0.00824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3925 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1387
      Log Koc:  3.142 

 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 = 0.895 (BCF = 7.846)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.136E+006  hours   (2.14E+005 days)
    Half-Life from Model Lake : 5.603E+007  hours   (2.335E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00254         4.4          1000       
   Water     22.1            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 714 hr

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