ChemSpider 2D Image | 2930 | C10H14O

2930

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID13850344

More details:






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

104-45-0 [RN]
1-Methoxy-4-propylbenzene [ACD/IUPAC Name]
1-Méthoxy-4-propylbenzène [French] [ACD/IUPAC Name]
1-Methoxy-4-propylbenzol [German] [ACD/IUPAC Name]
203-203-4 [EINECS]
2930
3R DO1
Benzene, 1-methoxy-4-propyl- [ACD/Index Name]
BZ9450000
Methyl 4-propylphenyl ether
More...

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

932XJ1O77X [DBID]
AI3-03434 [DBID]
BRN 2042121 [DBID]
FEMA No. 2930 [DBID]
NSC 37996 [DBID]
NSC37996 [DBID]
UNII:932XJ1O77X [DBID]
UNII-932XJ1O77X [DBID]
W293008_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1182 (estimated with error: 68) NIST Spectra mainlib_135311, replib_191713
    • Retention Index (Normal Alkane):

      1190 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104450; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104450; 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
      1266 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min => 85C => 1C/min =>145C => 3C/min =>250C; CAS no: 104450; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Guyot, C.; Scheirman, V.; Collin, S., Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea, Food Chem., 64, 1999, 3-11.) NIST Spectra nist ri
      1257 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 104450; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri
      1193 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104450; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
      1606 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 104450; 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
      1600 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 104450; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
    • Retention Index (Linear):

      1184.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 104450; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1254 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 104450; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) 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: 211.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 82.3±4.9 °C
Index of Refraction: 1.491
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.00
ACD/KOC (pH 5.5): 1604.48
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.00
ACD/KOC (pH 7.4): 1604.48
Polar Surface Area: 9 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 162.8±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.202  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  211.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  63.36
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-004  atm-m3/mole
   Group Method:   1.02E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.302E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -1.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8626
   Biowin2 (Non-Linear Model)     :   0.9759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4879
   Biowin6 (MITI Non-Linear Model):   0.5832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3774
 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):  24.9 Pa (0.187 mm Hg)
  Log Koa (Koawin est  ): 5.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  3.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-006 
       Mackay model           :  9.63E-006 
       Octanol/air (Koa) model:  3.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4932 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  679.8
      Log Koc:  2.832 

 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 = 2.075 (BCF = 118.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.0102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.321  hours
    Half-Life from Model Lake :      117.2  hours   (4.883 days)

 Removal In Wastewater Treatment:
    Total removal:              81.54  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     9.86  percent
    Total to Air:               71.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.63            8.7          1000       
   Water     24.4            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  2.24            8.1e+003     0          
     Persistence Time: 326 hr




                    

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