ChemSpider 2D Image | Isoamyl phenethyl ether | C13H20O

Isoamyl phenethyl ether

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID83048

More details:

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

Anther [Wiki]
[2-(3-Methylbutoxy)ethyl]benzene [ACD/IUPAC Name]
[2-(3-Méthylbutoxy)éthyl]benzène [French] [ACD/IUPAC Name]
[2-(3-Methylbutoxy)ethyl]benzol [German] [ACD/IUPAC Name]
1Y1&2O2R [WLN]
259-943-3 [EINECS]
2-Phenylethyl isopentyl ether
3-Methylbutyl 2-phenylethyl ether
56011-02-0 [RN]
Benzene, [2-(3-methylbutoxy)ethyl]- [ACD/Index Name]
More...

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

X768037VTG [DBID]
BRN 2250579 [DBID]
UNII:X768037VTG [DBID]
UNII-X768037VTG [DBID]
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1382.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 56011020; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1384 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 56011020; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1741 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 56011020; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 249.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 107.3±6.4 °C
Index of Refraction: 1.485
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 784.82
ACD/KOC (pH 5.5): 4108.45
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 784.82
ACD/KOC (pH 7.4): 4108.45
Polar Surface Area: 9 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 211.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0205  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.49
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-004  atm-m3/mole
   Group Method:   6.43E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.845E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -1.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4914
   Biowin2 (Non-Linear Model)     :   0.3154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2253
   Biowin6 (MITI Non-Linear Model):   0.1932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0489
 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):  2.71 Pa (0.0203 mm Hg)
  Log Koa (Koawin est  ): 6.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  3.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-005 
       Mackay model           :  8.87E-005 
       Octanol/air (Koa) model:  2.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8713 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  929.6
      Log Koc:  2.968 

 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 = 2.501 (BCF = 316.8)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.04  hours
    Half-Life from Model Lake :      269.5  hours   (11.23 days)

 Removal In Wastewater Treatment:
    Total removal:              39.44  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    37.05  percent
    Total to Air:                2.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.439           8.89         1000       
   Water     13.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  4.7             8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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