ChemSpider 2D Image | 4163 | C9H10O2

4163

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID13835161

More details:






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

1-(2-Methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(2-Méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
209-446-2 [EINECS]
2′-Methoxyacetophenone
2-Acetylanisole
2-Ethoxybenzoic acid [ACD/IUPAC Name]
2'-Methoxyacetophenone
2-Methoxyacetophenone
4163
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0WYN389I4N [DBID]
MFCD00008725 [DBID]
64700_FLUKA [DBID]
AI3-05503 [DBID]
M9203_ALDRICH [DBID]
NSC 23387 [DBID]
NSC23387 [DBID]
NSC26912 [DBID]
PubChem Substance ID 24848183 [DBID]
ZINC01602584 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1218 (estimated with error: 89) NIST Spectra mainlib_118547, replib_117731, replib_193669, replib_229847
    • Retention Index (Normal Alkane):

      1269 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 579748; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1285 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 579748; Active phase: OV-101; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Murakami, A.A.; Goldstein, H.; Navarro, A.; Seabrooks, J.R.; Ryder, D.S., Investigation of beer flavor by gas chromatography-olfactometry, J. Am. Soc. Brew. Chem., 61(1), 2003, 23-32.) NIST Spectra nist ri
      1971 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 579748; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
      1975 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 579748; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2020 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; Start time: 30 min; CAS no: 579748; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Parker, F.D.; Teranishi, R.; Mon, T.R.; Ling, L.C., Volatile components of alfalfa leaf-cutter bee cells, J. Agric. Food Chem., 29, 1981, 955-958., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 579748; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Peppard, T.L.; Ramus, S.A., Use of Kovats' gas chromatographic retention indices in beer flavor studies, Am. Soc. Brew. Chem. Proc., 46(2), 1988, 26-30.) NIST Spectra nist ri
    • Retention Index (Linear):

      1250 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 579748; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 36, 1988, 453-460.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 245.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 108.9±0.0 °C
Index of Refraction: 1.504
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.75
ACD/KOC (pH 5.5): 238.95
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.75
ACD/KOC (pH 7.4): 238.95
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 145.0±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) =  1.75
    Log Kow (Exper. database match) =  1.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0804  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2114
       log Kow used: 1.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3616.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-007  atm-m3/mole
   Group Method:   8.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.515E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (exp database)
  Log Kaw used:  -4.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8148
   Biowin2 (Non-Linear Model)     :   0.9353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7867  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6120
   Biowin6 (MITI Non-Linear Model):   0.7039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0813
 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):  10.1 Pa (0.0758 mm Hg)
  Log Koa (Koawin est  ): 6.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-007 
       Octanol/air (Koa) model:  6.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-005 
       Mackay model           :  2.37E-005 
       Octanol/air (Koa) model:  5.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5345 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.57
      Log Koc:  1.526 

 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 = -0.139 (BCF = 0.7268)
       log Kow used: 1.82 (expkow database)

 Volatilization from Water:
    Henry LC:  8.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      82.05  hours   (3.419 days)
    Half-Life from Model Lake :      997.8  hours   (41.58 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            12.5         1000       
   Water     33.9            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 394 hr




                    

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