ChemSpider 2D Image | 2-Methoxy-1,4-dimethylbenzene | C9H12O

2-Methoxy-1,4-dimethylbenzene

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID66945

More details:






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

2,5-Dimethylphenyl methyl ether
2-Methoxy-1,4-dimethylbenzene [ACD/IUPAC Name]
2-Méthoxy-1,4-diméthylbenzène [French] [ACD/IUPAC Name]
2-Methoxy-1,4-dimethylbenzol [German] [ACD/IUPAC Name]
Benzene, 2-methoxy-1,4-dimethyl- [ACD/Index Name]
11/2/1706
1706-11-2 [RN]
2,5-DIMETHYLANISOLE
2/11/1706
216-943-8 [EINECS]
More...

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

137480_ALDRICH [DBID]
AI3-21150 [DBID]
ZINC01995222 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20456
  • Gas Chromatography
    • Retention Index (Kovats):

      1096 (estimated with error: 68) NIST Spectra mainlib_235159, replib_108077, replib_118294
      1106 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 1706112; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1120 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 1706112; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1100.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 1706112; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1091 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 1706112; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 189.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 66.1±0.0 °C
Index of Refraction: 1.495
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.68
ACD/KOC (pH 5.5): 944.78
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.68
ACD/KOC (pH 7.4): 944.78
Polar Surface Area: 9 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 146.0±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.486  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  194 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  170.9
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-004  atm-m3/mole
   Group Method:   4.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -1.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9240
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6102
   Biowin6 (MITI Non-Linear Model):   0.7132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0953
 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):  59.1 Pa (0.443 mm Hg)
  Log Koa (Koawin est  ): 4.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-008 
       Octanol/air (Koa) model:  2.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-006 
       Mackay model           :  4.06E-006 
       Octanol/air (Koa) model:  1.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9193 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.4
      Log Koc:  2.499 

 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 = 1.740 (BCF = 54.92)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.328  hours
    Half-Life from Model Lake :      112.3  hours   (4.681 days)

 Removal In Wastewater Treatment:
    Total removal:              67.71  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     4.83  percent
    Total to Air:               62.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            3.67         1000       
   Water     29.4            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 276 hr




                    

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