ChemSpider 2D Image | 1-Ethoxy-2-methoxybenzene | C9H12O2

1-Ethoxy-2-methoxybenzene

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID78635

More details:






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

17600-72-5 [RN]
1-Ethoxy-2-methoxybenzene [ACD/IUPAC Name]
1-Éthoxy-2-méthoxybenzène [French] [ACD/IUPAC Name]
1-Ethoxy-2-methoxybenzol [German] [ACD/IUPAC Name]
241-571-8 [EINECS]
2OR BO1 [WLN]
Benzene, 1-ethoxy-2-methoxy- [ACD/Index Name]
[17600-72-5] [RN]
2-Ethoxyanisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W6Y3DDU3ZP [DBID]
344567_ALDRICH [DBID]
AI3-20935 [DBID]
UNII:W6Y3DDU3ZP [DBID]
UNII-W6Y3DDU3ZP [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1287 (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: 17600725; 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
      1280 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 17600725; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Fadel, H.H.M.; Mageed, M.A.A.; Lotfy, S.N., Quality and flavour stability of coffee substitute prepared by extrusion of wheat germ and chicory roots, Amino Acids, , 2006.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 217.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.487
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.84
ACD/KOC (pH 5.5): 326.75
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.84
ACD/KOC (pH 7.4): 326.75
Polar Surface Area: 18 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 153.9±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.196  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1128
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-005  atm-m3/mole
   Group Method:   4.77E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.480E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -2.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9389
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7329
   Biowin6 (MITI Non-Linear Model):   0.8489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6772
 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):  24.1 Pa (0.181 mm Hg)
  Log Koa (Koawin est  ): 5.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  3.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-006 
       Mackay model           :  9.94E-006 
       Octanol/air (Koa) model:  2.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6042 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.8
      Log Koc:  2.198 

 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 = 0.939 (BCF = 8.698)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.41  hours
    Half-Life from Model Lake :      118.8  hours   (4.951 days)

 Removal In Wastewater Treatment:
    Total removal:              65.72  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.17  percent
    Total to Air:               64.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.92            10           1000       
   Water     68              900          1000       
   Soil      22.8            1.8e+003     1000       
   Sediment  0.309           8.1e+003     0          
     Persistence Time: 120 hr




                    

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