ChemSpider 2D Image | 2-Methoxy-6-methylacetophenone | C10H12O2

2-Methoxy-6-methylacetophenone

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID4934469

More details:

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

1-(2-Methoxy-6-methylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methoxy-6-methylphenyl)ethanone [ACD/IUPAC Name]
1-(2-Méthoxy-6-méthylphényl)éthanone [French] [ACD/IUPAC Name]
2-Methoxy-6-methylacetophenone
6161-64-4 [RN]
Ethanone, 1-(2-methoxy-6-methylphenyl)- [ACD/Index Name]
1-(2-methoxy-6-methylphenyl)ethan-1-one
EL-0725
MFCD22068670

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 252.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 104.2±15.3 °C
    Index of Refraction: 1.504
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.35
    ACD/KOC (pH 5.5): 381.37
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.35
    ACD/KOC (pH 7.4): 381.37
    Polar Surface Area: 26 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 161.2±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0212  (Modified Grain method)
    Subcooled liquid VP: 0.0302 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):  708.3
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1179.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-007  atm-m3/mole
   Group Method:   9.52E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.467E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -4.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8628
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6035
   Biowin6 (MITI Non-Linear Model):   0.6565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1950
 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):  4.03 Pa (0.0302 mm Hg)
  Log Koa (Koawin est  ): 6.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-007 
       Octanol/air (Koa) model:  1.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-005 
       Mackay model           :  5.96E-005 
       Octanol/air (Koa) model:  0.00015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2429 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.5
      Log Koc:  1.744 

 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 = 0.232 (BCF = 1.708)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      80.12  hours   (3.338 days)
    Half-Life from Model Lake :      981.5  hours   (40.89 days)

 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.295           4.91         1000       
   Water     25.6            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 845 hr

    Click to predict properties on the Chemicalize site


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