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ChemSpider 2D Image | coniferyl aldehyde | C10H10O3

coniferyl aldehyde

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID4444167
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-méthoxyphényl)acrylaldéhyde [French] [ACD/IUPAC Name]
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
20649-42-7 [RN]
207-278-4 [EINECS]
2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)- [ACD/Index Name]
2-Propenal, 3-(4-hydroxy-3-methoxyphenyl), (E)-
458-36-6 [RN]
4-HYDROXY-3-METHOXYCINNAMALDEHYDE
More...

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

06TPT01AD5 [DBID]
MFCD00075811 [DBID]
382051_ALDRICH [DBID]
AIDS097066 [DBID]
AIDS-097066 [DBID]
C02666 [DBID]
CHEBI:16547 [DBID]
UNII:06TPT01AD5 [DBID]
UNII-06TPT01AD5 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1599 (estimated with error: 89) NIST Spectra mainlib_352423
    • Retention Index (Normal Alkane):

      1741 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 458366; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
      1719.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 458366; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
    • Retention Index (Linear):

      1751.8 (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: 458366; 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
      3038 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>3C/min => 100C => 5C/min =>240C(10min); CAS no: 458366; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Natali N.; Chinnici F.; Riponi C., Characterization of volatiles in extracts from oak chips obtained by accelerated solvent extraction (ASE), J. Agric. Food Chem., 54, 2006, 8190-8198.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 338.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 136.8±17.2 °C
Index of Refraction: 1.593
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.23
ACD/KOC (pH 5.5): 128.89
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.19
ACD/KOC (pH 7.4): 128.18
Polar Surface Area: 47 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 150.2±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000104  (Modified Grain method)
    MP  (exp database):  84 deg C
    Subcooled liquid VP: 0.000383 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):  5711
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-012  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.270E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -9.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1951
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8260  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8903
   Biowin6 (MITI Non-Linear Model):   0.9148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7045
 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):  0.0511 Pa (0.000383 mm Hg)
  Log Koa (Koawin est  ): 10.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-005 
       Octanol/air (Koa) model:  0.00881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00212 
       Mackay model           :  0.00468 
       Octanol/air (Koa) model:  0.413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1268 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.7108 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.924 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 0.195 (BCF = 1.568)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.312E+007  hours   (9.634E+005 days)
    Half-Life from Model Lake : 2.522E+008  hours   (1.051E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000744        3.91         1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr




                    

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