ChemSpider 2D Image | Methyl phenethyl ether | C9H12O

Methyl phenethyl ether

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID18022

More details:

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

(2-Methoxyethyl)benzene [ACD/IUPAC Name]
(2-Méthoxyéthyl)benzène [French] [ACD/IUPAC Name]
(2-Methoxyethyl)benzol [German] [ACD/IUPAC Name]
222-619-7 [EINECS]
3558-60-9 [RN]
Benzene, (2-methoxyethyl)- [ACD/Index Name]
Methyl 2-phenylethyl ether
Methyl phenethyl ether
Methyl phenylethyl ether
β-Phenylethyl methyl ether
More...

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

79089Z2R3S [DBID]
AI3-05616 [DBID]
BRN 1857538 [DBID]
FEMA No. 3198 [DBID]
NSC 81229 [DBID]
NSC81229 [DBID]
UNII:79089Z2R3S [DBID]
UNII-79089Z2R3S [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      colourless mobile liquid, powerful, diffusive and penetrating aroma with a warm floral note Food and Agriculture Organization of the United Nations (2-Methoxyethyl)benzene
  • Gas Chromatography

    • Retention Index (Kovats):

      1068 (estimated with error: 68) NIST Spectra mainlib_156541, replib_46538

    • Retention Index (Normal Alkane):

      1089 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 80 min; CAS no: 3558609; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rout, P.K.; Misra, R.; Sahoo, S.; Sree, A.; Rao, Y.R., Extraction of kewda (Pandanus fascicularis Lam.) flowers with hexane: composition of concrete, absolute and wax, Flavour Fragr. J., 20, 2005, 442-444.) NIST Spectra nist ri

    • Retention Index (Linear):

      1062 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 3558609; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Raina, V.K.; Kumar, A.; Srivastava, S.K.; Syamsundar, K.V.; Kahol, A.P., Essential oil composition of 'kewda' (Pandanus odoratissimus) from India, Flavour Fragr. J., 19, 2004, 434-436.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 172.3±9.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 52.5±6.4 °C
Index of Refraction: 1.493
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.98
ACD/KOC (pH 5.5): 443.29
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.98
ACD/KOC (pH 7.4): 443.29
Polar Surface Area: 9 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 145.1±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.549  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1008
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1105.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-005  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.761E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -2.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5181
   Biowin2 (Non-Linear Model)     :   0.5054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8367  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3437
   Biowin6 (MITI Non-Linear Model):   0.3570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1445
 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):  66.7 Pa (0.5 mm Hg)
  Log Koa (Koawin est  ): 4.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-008 
       Octanol/air (Koa) model:  1.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-006 
       Mackay model           :  3.6E-006 
       Octanol/air (Koa) model:  9.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9515 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.84
      Log Koc:  1.982 

 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 = 1.045 (BCF = 11.09)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      49.65  hours   (2.069 days)
    Half-Life from Model Lake :      639.5  hours   (26.65 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             16.1         1000       
   Water     28.5            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 425 hr

Click to predict properties on the Chemicalize site


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