ChemSpider 2D Image | 3-Methoxyphenol | C7H8O2

3-Methoxyphenol

  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID8657

More details:



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

150-19-6 [RN]
3-hydroxyanisole
3-methoxy phenol
3-Methoxyphenol [ACD/IUPAC Name]
3-Methoxyphenol [German] [ACD/IUPAC Name]
3-Methoxy-phenol
3-Méthoxyphénol [French] [ACD/IUPAC Name]
m-Hydroxyanisol
Phenol, 3-methoxy- [ACD/Index Name]
[150-19-6]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

328456_ALDRICH [DBID]
AI3-00796 [DBID]
AIDS017861 [DBID]
AIDS-017861 [DBID]
MFCD00002267 [DBID]
MFCD00004637 [DBID]
NSC 21735 [DBID]
NSC21735 [DBID]
ZINC00389516 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-37/38-41 Alfa Aesar A12826
      26-36/37/39 Alfa Aesar A12826
      6.1 Alfa Aesar A12826
      Danger Alfa Aesar A12826
      Danger Biosynth W-108077
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12826
      GHS05; GHS06 Biosynth W-108077
      H302; H332; H311; H315; H318 Biosynth W-108077
      H311-H318-H302-H332-H315-H335 Alfa Aesar A12826
      P261-P280-P305+P351+P338-P361-P405-P501a Alfa Aesar A12826
      P280; P305+P351+P338; P312 Biosynth W-108077
  • Gas Chromatography
    • Retention Index (Kovats):

      1090 (estimated with error: 89) NIST Spectra mainlib_229480, replib_2381, replib_288645, replib_352917
      1211 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 150196; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1206.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 150196; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      1211 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 150196; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
    • Retention Index (Linear):

      1234.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 150196; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      2086 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 150196; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.24 um; Data type: Linear RI; Authors: Scheidig, C.; Czerny, M.; Schieberle, P., Changes in Key Odorants of Raw Coffee Beans during Storage under Defined Conditions, J. Agric. Food Chem., 55, 2007, 5768-5775.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 244.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 119.1±4.8 °C
Index of Refraction: 1.535
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.71
ACD/KOC (pH 5.5): 202.57
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.64
ACD/KOC (pH 7.4): 201.27
Polar Surface Area: 29 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 111.9±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) =  1.59
    Log Kow (Exper. database match) =  1.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0161  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-17 deg C
    BP  (exp database):  244 deg C
    VP  (exp database):  1.96E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.641e+004
       log Kow used: 1.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  497 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28462 mg/L
    Wat Sol (Exper. database match) =  497.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-008  atm-m3/mole
   Group Method:   5.35E-007  atm-m3/mole
   Exper Database: 5.80E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.958E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (exp database)
  Log Kaw used:  -5.625  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9362
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6356
   Biowin6 (MITI Non-Linear Model):   0.7778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6335
 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):  2.61 Pa (0.0196 mm Hg)
  Log Koa (Koawin est  ): 6.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  2.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-005 
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  0.000181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.8
      Log Koc:  2.280 

 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 = 0.332 (BCF = 2.147)
       log Kow used: 1.34 (expkow database)

 Volatilization from Water:
    Henry LC:  5.8E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.125E+004  hours   (468.7 days)
    Half-Life from Model Lake : 1.228E+005  hours   (5117 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.147           1.28         1000       
   Water     39.3            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 393 hr




                    

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