ChemSpider 2D Image | 3-Methoxybenzeneethanol | C9H12O2

3-Methoxybenzeneethanol

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID71068

More details:






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

1-(2-Hydroxyethyl)-3-methoxybenzene
2-(3-Methoxyphenyl)ethanol [ACD/IUPAC Name]
2-(3-Methoxyphenyl)ethanol [German] [ACD/IUPAC Name]
2-(3-Méthoxyphényl)éthanol [French] [ACD/IUPAC Name]
225-705-2 [EINECS]
3-Methoxybenzeneethanol
3-methoxyphenethyl alcohol
5020-41-7 [RN]
Benzeneethanol, 3-methoxy- [ACD/Index Name]
m-Methoxyphenethyl alcohol
More...

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

1863114 [DBID]
MFCD00002893 [DBID]
187933_ALDRICH [DBID]
65159_FLUKA [DBID]
AI3-36527 [DBID]
CCRIS 4693 [DBID]
NSC55877 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1325 (estimated with error: 89) NIST Spectra mainlib_235370, replib_191709
    • Retention Index (Normal Alkane):

      1235 (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: 5020417; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 266.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 109.8±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 =  59.5736 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.155 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       0.393           4.31         1000       
   Water     34.2            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 435 hr




                    

Click to predict properties on the Chemicalize site






Advertisement