ChemSpider 2D Image | 2',6'-Dimethoxyacetophenone | C10H12O3

2',6'-Dimethoxyacetophenone

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID15435

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

1-(2,6-Dimethoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2,6-Dimethoxyphenyl)ethanone [ACD/IUPAC Name]
1-(2,6-Diméthoxyphényl)éthanone [French] [ACD/IUPAC Name]
2',6'-Dimethoxyacetophenone
Ethanone, 1-(2,6-dimethoxyphenyl)- [ACD/Index Name]
[2040-04-2]
1-(2,6-dimethoxyphenyl)ethan-1-one
1-acetyl-2,6-dimethoxybenzene
2',6'-Dihydroxyacetophenone, dimethyl ether
2,6-Dimethoxy acetophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

300748_ALDRICH [DBID]
AB-131/40897142 [DBID]
AIDS017985 [DBID]
AIDS-017985 [DBID]
BRN 2048976 [DBID]
MFCD00008729 [DBID]
USAF K-2801 [DBID]
ZINC00330167 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16733
      IRRITANT Matrix Scientific 037711
  • Gas Chromatography
    • Retention Index (Kovats):

      1407 (estimated with error: 89) NIST Spectra mainlib_374257
    • Retention Index (Linear):

      1480 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 2040042; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri
      1468.7 (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: 2040042; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 313.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 111.3±8.2 °C
Index of Refraction: 1.499
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.27
ACD/KOC (pH 5.5): 300.00
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.27
ACD/KOC (pH 7.4): 300.00
Polar Surface Area: 36 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 169.0±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00475  (Modified Grain method)
    MP  (exp database):  68-70 deg C
    BP  (exp database):  135-1369 @ 2 mm Hg deg C
    Subcooled liquid VP: 0.012 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):  1487
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2041.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-008  atm-m3/mole
   Group Method:   7.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.574E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -5.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9324
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7101
   Biowin6 (MITI Non-Linear Model):   0.7722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2752
 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):  1.6 Pa (0.012 mm Hg)
  Log Koa (Koawin est  ): 7.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-006 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-005 
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  0.000968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7612 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.39
      Log Koc:  1.387 

 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 = -0.127 (BCF = 0.7469)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      110.2  hours   (4.593 days)
    Half-Life from Model Lake :       1315  hours   (54.79 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0984          1.27         1000       
   Water     34.5            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 710 hr




                    

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