ChemSpider 2D Image | 4-Methoxybenzeneethanol | C9H12O2

4-Methoxybenzeneethanol

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID62906

More details:

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

2-(4-Methoxyphenyl)ethanol [ACD/IUPAC Name]
2-(4-Methoxyphenyl)ethanol [German] [ACD/IUPAC Name]
2-(4-Méthoxyphényl)éthanol [French] [ACD/IUPAC Name]
2-(p-Methoxyphenyl)ethyl alcohol
211-866-6 [EINECS]
4-Methoxybenzeneethanol
4-Methoxyphenethyl Alcohol
702-23-8 [RN]
Benzeneethanol, 4-methoxy- [ACD/Index Name]
[702-23-8] [RN]
More...

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

3MWL5NZE9K [DBID]
MFCD00002900 [DBID]
154180_ALDRICH [DBID]
AI3-05522 [DBID]
CCRIS 4693 [DBID]
NSC 408325 [DBID]
NSC408325 [DBID]
UNII:3MWL5NZE9K [DBID]
UNII-3MWL5NZE9K [DBID]
ZINC00388333 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L06158
  • Gas Chromatography

    • Retention Index (Kovats):

      1325 (estimated with error: 89) NIST Spectra mainlib_118338, replib_141077, replib_151307
      1374 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>3C/min =>160C =>10C/min =>200C; CAS no: 702238; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Alissandrakis E.; Tarantilis P.A.; Harizanis P.C.; Polissiou M., Comparison of the volatile composition in thyme honeys from several origins in Greece, J. Agric. Food Chem., 55, 2007, 8152-8157.) NIST Spectra nist ri
      2355 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 702238; Active phase: Supelcowax-10; Carrier gas: He; Data type: Kovats RI; Authors: Wong, K.C.; Teng, Y.E., Volatile Components of Mimusops elengi L. Flowers, J. Essent. Oil Res., 6, 1994, 453-458.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2341 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min) => 10C/min =>230C(10min) =>10C/min=>250C; CAS no: 702238; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piasenzotto, L.; Gracco, L.; Conte, L., Solid phase microextraction (SPME) applied to honey quality control, J. Sci. Food Agric., 83, 2003, 1037-1044.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 257.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 110.2±14.6 °C
Index of Refraction: 1.524
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.20
ACD/KOC (pH 5.5): 143.02
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.20
ACD/KOC (pH 7.4): 143.02
Polar Surface Area: 29 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 143.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00117  (Modified Grain method)
    Subcooled liquid VP: 0.00158 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9407
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6215.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-008  atm-m3/mole
   Group Method:   8.29E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.491E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -6.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0204
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6427
   Biowin6 (MITI Non-Linear Model):   0.7797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5898
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.211 Pa (0.00158 mm Hg)
  Log Koa (Koawin est  ): 7.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  1.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000514 
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.00125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3380 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.56
      Log Koc:  1.313 

 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 = -0.081 (BCF = 0.829)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8714  hours   (363.1 days)
    Half-Life from Model Lake : 9.516E+004  hours   (3965 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.584           7.94         1000       
   Water     33.1            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 460 hr

Click to predict properties on the Chemicalize site


Advertisement