ChemSpider 2D Image | 4-Methoxycinnamaldehyde | C10H10O2

4-Methoxycinnamaldehyde

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID556586
  • Double-bond stereo - Double-bond stereo


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

(2E)-3-(4-Methoxyphenyl)-2-propenal
(2E)-3-(4-Methoxyphenyl)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(4-Methoxyphenyl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(4-Méthoxyphényl)acrylaldéhyde [French] [ACD/IUPAC Name]
(2E)-3-(4-Methoxyphenyl)prop-2-enal
(E)-3-(4-Methoxyphenyl)acrylaldehyde
24680-50-0 [RN]
2-Propenal, 3-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
4-Methoxycinnamaldehyde [Wiki]
Cinnamaldehyde, p-methoxy-
More...

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

AI3-05957 [DBID]
C10475 [DBID]
FEMA No. 3567 [DBID]
ghl.PDMitscherleg0.403 [DBID]
NSC 26454 [DBID]
W356700_ALDRICH [DBID]
ZINC01531852 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1378 (estimated with error: 89) NIST Spectra mainlib_343289, mainlib_362211, replib_234609, replib_189314
    • Retention Index (Normal Alkane):

      1536 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>4C/min=>180C=>10C/min=>250C; CAS no: 1963366; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Silva, M.G.V.; Matos, F.J.A.; Machado, M.I.L.; Craveiro, A.A., Essential oils of Ociumum basilicum L., O. basilicum. var. minimum L. and O. basilicum. var. purpurascens Benth. grown in north-eastern Brazil, Flavour Fragr. J., 18, 2003, 13-14.) NIST Spectra nist ri
      1564 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 1963366; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432.) NIST Spectra nist ri
      2544 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 1963366; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-J.; Umano, K.; Shibamoto, T.; Lee, K.-G., Identification of volatile components in basil (Ocimum basilicum L.) and thyme leaves (Thymus vulgaris L.) and their antioxidant properties, Food Chem., 91, 2005, 131-137.) NIST Spectra nist ri
    • Retention Index (Linear):

      1505 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 20 min; Start time: 1 min; CAS no: 1963366; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Bicchi, C.; Fresia, M.; Rubiolo, P.; Monti, D.; Franz, C.; Goehler, I., Constituents of Tagetes lucida Cav. ssp. lucida essential oil, Flavour Fragr. J., 12, 1997, 47-52.) NIST Spectra nist ri
      1567 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C=> 1C/min=>100C =>5C/min=>250C (10min); CAS no: 1963366; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Guerrini, A.; Sacchetti, G.; Muzzoli, M.; Rueda, G.M.; Medici, A.; Besco, E.; Bruni, R., Composition of the Volatile Fraction of Ocotea bofo Kunth (Lauraceae) Calyces by GC-MS and NMR Fingerprinting and Its Antimicrobial and Antioxidant Activity, J. Agric. Food Chem., 54, 2006, 7778-7788.) 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: 308.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 146.5±14.5 °C
Index of Refraction: 1.559
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.91
ACD/KOC (pH 5.5): 240.72
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.91
ACD/KOC (pH 7.4): 240.72
Polar Surface Area: 26 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 151.7±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0115  (Modified Grain method)
    Subcooled liquid VP: 0.0137 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):  1598
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1948.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-008  atm-m3/mole
   Group Method:   2.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -5.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0869
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8050  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8875  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8819
   Biowin6 (MITI Non-Linear Model):   0.9218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5283
 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):  1.83 Pa (0.0137 mm Hg)
  Log Koa (Koawin est  ): 7.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  5.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-005 
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  0.000403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1008 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  59.6848 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 9.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.11
      Log Koc:  1.898 

 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 = 0.762 (BCF = 5.783)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2723  hours   (113.4 days)
    Half-Life from Model Lake : 2.981E+004  hours   (1242 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.457           4.38         1000       
   Water     32.4            360          1000       
   Soil      67              720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 423 hr




                    

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