ChemSpider 2D Image | 3-Methoxy-5-methylphenol | C8H10O2

3-Methoxy-5-methylphenol

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID69135

More details:






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

3209-13-0 [RN]
3-Methoxy-5-methylphenol [ACD/IUPAC Name]
3-Methoxy-5-methylphenol [German] [ACD/IUPAC Name]
3-Méthoxy-5-méthylphénol [French] [ACD/IUPAC Name]
Phenol, 3-methoxy-5-methyl- [ACD/Index Name]
221-716-1 [EINECS]
3-Hydroxy-5-methoxytoluene
3-methoxy-5-methyl-phenol
3-methoxy-5-methyl-phenol, >95%
5-methoxy-3-methylphenol
More...

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

680893_ALDRICH [DBID]
MFCD00059261 [DBID]
ZINC02522771 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar H27516
      36/37/38 Alfa Aesar H27516
      H315-H319-H335 Alfa Aesar H27516
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27516
      Warning Alfa Aesar H27516
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27516
  • Gas Chromatography
    • Retention Index (Kovats):

      1203 (estimated with error: 89) NIST Spectra mainlib_236759
    • Retention Index (Normal Alkane):

      2524 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; CAS no: 3209130; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      2535 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 3209130; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) 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: 255.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 135.6±6.7 °C
Index of Refraction: 1.531
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.12
ACD/KOC (pH 5.5): 308.88
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.01
ACD/KOC (pH 7.4): 307.36
Polar Surface Area: 29 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 128.1±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0239  (Modified Grain method)
    Subcooled liquid VP: 0.033 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):  4810
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9449.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-008  atm-m3/mole
   Group Method:   5.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -5.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9842
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8172  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6271
   Biowin6 (MITI Non-Linear Model):   0.7379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3572
 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):  4.4 Pa (0.033 mm Hg)
  Log Koa (Koawin est  ): 7.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-007 
       Octanol/air (Koa) model:  2.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-005 
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  0.00181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1056 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.9
      Log Koc:  2.490 

 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 = 0.949 (BCF = 8.883)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1202  hours   (50.09 days)
    Half-Life from Model Lake : 1.321E+004  hours   (550.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           1.28         1000       
   Water     30.4            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 424 hr




                    

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