ChemSpider 2D Image | 2,5-DIMETHOXYPROPIOPHENONE | C11H14O3

2,5-DIMETHOXYPROPIOPHENONE

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID72156

More details:

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

1-(2,5-Dimethoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-1-propanone [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-(2,5-dimethoxyphenyl)-1-propanone|2',5'-DIMETHOXYPROPIOPHENONE
1-(2,5-dimethoxyphenyl)propan-1-one
1-Propanone, 1-(2,5-dimethoxyphenyl)- [ACD/Index Name]
2,5-DIMETHOXYPROPIOPHENONE
227-357-7 [EINECS]
5803-30-5 [RN]
MFCD00027013 [MDL number]
More...

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

BRN 1945185 [DBID]
CCRIS 4693 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1507 (estimated with error: 89) NIST Spectra mainlib_123928

    • Retention Index (Linear):

      1658 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 45 C; End T: 180 C; End time: 20 min; Start time: 10 min; CAS no: 5803305; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, F.; Xu, Q.; Fu, S.; Ma, X.; Xiao, H.; Liang, X., Chemical constituents of the essential oil of Asarum forbesii Maxim (Aristolochiaceae), Flavour Fragr. J., 20, 2005, 318-320.) NIST Spectra nist ri
      2270 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 8 min; CAS no: 5803305; Active phase: PEG-20M; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, F.; Xu, Q.; Fu, S.; Ma, X.; Xiao, H.; Liang, X., Chemical constituents of the essential oil of Asarum forbesii Maxim (Aristolochiaceae), Flavour Fragr. J., 20, 2005, 318-320.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 291.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 121.2±8.2 °C
Index of Refraction: 1.497
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.04
ACD/KOC (pH 5.5): 338.91
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.04
ACD/KOC (pH 7.4): 338.91
Polar Surface Area: 36 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 185.5±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00201  (Modified Grain method)
    Subcooled liquid VP: 0.00516 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):  482.5
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  639.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-008  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -5.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9257
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7178
   Biowin6 (MITI Non-Linear Model):   0.7765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3012
 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):  0.688 Pa (0.00516 mm Hg)
  Log Koa (Koawin est  ): 8.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-006 
       Octanol/air (Koa) model:  2.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  0.00224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8468 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.17
      Log Koc:  1.664 

 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 = 0.251 (BCF = 1.784)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      81.42  hours   (3.392 days)
    Half-Life from Model Lake :       1005  hours   (41.88 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.687           12.9         1000       
   Water     25.1            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 858 hr

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