ChemSpider 2D Image | 3815 | C10H14O3

3815

  • Molecular FormulaC10H14O3
  • Average mass182.216 Da
  • Monoisotopic mass182.094299 Da
  • ChemSpider ID55496

More details:






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

13184-86-6 [RN]
236-136-4 [EINECS]
3815
4-(Ethoxymethyl)-2-methoxyphenol [ACD/IUPAC Name]
4-(Ethoxymethyl)-2-methoxyphenol [German] [ACD/IUPAC Name]
4-(Éthoxyméthyl)-2-méthoxyphénol [French] [ACD/IUPAC Name]
Ethyl 4-hydroxy-3-methoxybenzyl ether
Ethyl vanillyl ether
MFCD06409999 [MDL number]
P-Cresol, α-ethoxy-2-methoxy-
More...

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

1423UFT5P6 [DBID]
UNII:1423UFT5P6 [DBID]
UNII-1423UFT5P6 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1478 (estimated with error: 89) NIST Spectra mainlib_249567
    • Retention Index (Normal Alkane):

      2944.5 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>3C/min =>230C(25min) =>10C/min => 270C (21min); CAS no: 13184866; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cadahia, E.; Fernandez de Simon, B.; Jalocha, J., Volatile compounds in Spanish, French, and American oak woods after natural seasoning and toasting, J. Agric. Food Chem., 51, 2003, 5923-5932.) NIST Spectra nist ri
    • Retention Index (Linear):

      2888 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>3C/min => 100C => 5C/min =>240C(10min); CAS no: 13184866; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Natali N.; Chinnici F.; Riponi C., Characterization of volatiles in extracts from oak chips obtained by accelerated solvent extraction (ASE), J. Agric. Food Chem., 54, 2006, 8190-8198.) 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: 275.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 120.2±23.2 °C
Index of Refraction: 1.518
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.50
ACD/KOC (pH 5.5): 174.38
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.46
ACD/KOC (pH 7.4): 173.59
Polar Surface Area: 39 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 167.6±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000596  (Modified Grain method)
    Subcooled liquid VP: 0.0018 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):  2262
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-010  atm-m3/mole
   Group Method:   8.68E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.317E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -7.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5612
   Biowin2 (Non-Linear Model)     :   0.5371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7861  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4502
   Biowin6 (MITI Non-Linear Model):   0.4190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4108
 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):  0.24 Pa (0.0018 mm Hg)
  Log Koa (Koawin est  ): 9.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  0.00043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000451 
       Mackay model           :  0.000999 
       Octanol/air (Koa) model:  0.0332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6262 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.8
      Log Koc:  2.052 

 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 = 0.540 (BCF = 3.469)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.105E+005  hours   (3.794E+004 days)
    Half-Life from Model Lake : 9.933E+006  hours   (4.139E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0173          5.17         1000       
   Water     27.9            360          1000       
   Soil      72              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 652 hr




                    

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