ChemSpider 2D Image | 3,4-Dimethoxycinnamaldehyde | C11H12O3

3,4-Dimethoxycinnamaldehyde

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID4524797
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(3,4-Dimethoxyphenyl)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(3,4-Diméthoxyphényl)acrylaldéhyde [French] [ACD/IUPAC Name]
(E)-3-(3,4-Dimethoxy-phenyl)-propenal
(E)-3,4-dimethoxycinnamaldehyde
2-Propenal, 3-(3,4-dimethoxyphenyl)-
2-Propenal, 3-(3,4-dimethoxyphenyl)-, (2E)- [ACD/Index Name]
3,4-dimethoxy cinnamaldehyde
3,4-Dimethoxycinnamaldehyde
Cinnamaldehyde, 3,4-dimethoxy-
More...

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

AIDS113492 [DBID]
AIDS-113492 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1567 (estimated with error: 89) NIST Spectra mainlib_352422, replib_8356
    • Retention Index (Normal Alkane):

      1720 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 300 C; Start time: 5 min; CAS no: 4497409; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 8, 1996, 455-462.) NIST Spectra nist ri
    • Retention Index (Linear):

      1790.9 (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: 4497409; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 148.2±10.1 °C
Index of Refraction: 1.546
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.74
ACD/KOC (pH 5.5): 177.52
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.74
ACD/KOC (pH 7.4): 177.52
Polar Surface Area: 36 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 175.7±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.00251 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):  2698
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1086.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-009  atm-m3/mole
   Group Method:   2.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.656E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -6.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2045
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9213  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9800
   Biowin6 (MITI Non-Linear Model):   0.9438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7222
 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):  0.335 Pa (0.00251 mm Hg)
  Log Koa (Koawin est  ): 8.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  3.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000324 
       Mackay model           :  0.000717 
       Octanol/air (Koa) model:  0.00246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2012 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.7852 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.221 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): 0.00052 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.48
      Log Koc:  1.760 

 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 = 0.427 (BCF = 2.67)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3641  hours   (151.7 days)
    Half-Life from Model Lake : 3.984E+004  hours   (1660 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.299           4.52         1000       
   Water     41.5            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 692 hr




                    

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