ChemSpider 2D Image | p-Methoxybenzylacetone | C11H14O2

p-Methoxybenzylacetone

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID54968

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

1-(4-Methoxyphenyl)-3-butanone
2-Butanone, 4- (4-methoxyphenyl)-
2-Butanone, 4- (p-methoxyphenyl)-
2-Butanone, 4-(4-methoxyphenyl)- [ACD/Index Name]
4-(4-Methoxyphenyl)-2-butanon [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-2-butanone [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-2-butanone [French] [ACD/IUPAC Name]
4-(4-methoxyphenyl)butan-2-one
p-Methoxybenzylacetone
[104-20-1]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

65161_FLUKA [DBID]
AI3-20279 [DBID]
BRN 1869592 [DBID]
ENT 20,279 [DBID]
FEMA No. 2672 [DBID]
LS-2896 [DBID]
M19600_ALDRICH [DBID]
MFCD00008791 [DBID]
NSC 405366 [DBID]
NSC405366 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1417 (estimated with error: 89) NIST Spectra mainlib_231569, replib_39026, replib_150258
      1462 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 104201; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 104201; Active phase: SE-30; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 848, 1999, 215-227.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1473 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104201; 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
      2236 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 104201; 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
    • Retention Index (Linear):

      1453 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 104201; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) 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: 280.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 112.0±13.9 °C
Index of Refraction: 1.499
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.36
ACD/KOC (pH 5.5): 222.56
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.36
ACD/KOC (pH 7.4): 222.56
Polar Surface Area: 26 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 176.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0123  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  8 deg C
    BP  (exp database):  152-153 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1007
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-007  atm-m3/mole
   Group Method:   9.52E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.864E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -4.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8561
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5223
   Biowin6 (MITI Non-Linear Model):   0.5892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0145
 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):  1.67 Pa (0.0125 mm Hg)
  Log Koa (Koawin est  ): 6.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-006 
       Octanol/air (Koa) model:  2.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-005 
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  0.000168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6345 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.6
      Log Koc:  2.040 

 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 = 0.874 (BCF = 7.49)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      822.4  hours   (34.27 days)
    Half-Life from Model Lake :       9084  hours   (378.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.441           8.11         1000       
   Water     30.1            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 819 hr




                    

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