ChemSpider 2D Image | 3,4-Methylenedioxycinnamaldehyde | C10H8O3

3,4-Methylenedioxycinnamaldehyde

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID4524274

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenal
(2E)-3-(1,3-Benzodioxol-5-yl)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)acrylaldéhyde [French] [ACD/IUPAC Name]
(E)-3,4-methylenedioxycinnamaldehyde
14756-00-4 [RN]
238-816-6 [EINECS]
2-Propenal, 3-(1,3-benzodioxol-5-yl)- [ACD/Index Name]
2-Propenal, 3-(1,3-benzodioxol-5-yl)-, (2E)- [ACD/Index Name]
3,4-Methylenedioxycinnamaldehyde
More...
  • Miscellaneous

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found on ChemSpider, confirmed by name-to-structure]
      Ocotea odorifera (Lauraceae) Susan Richardson [Structure found on ChemSpider, confirmed by name-to-structure]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 326.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 142.2±5.7 °C
Index of Refraction: 1.615
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.39
ACD/KOC (pH 5.5): 257.59
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.39
ACD/KOC (pH 7.4): 257.59
Polar Surface Area: 36 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 138.9±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000886  (Modified Grain method)
    Subcooled liquid VP: 0.00267 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):  1425
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  366.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-009  atm-m3/mole
   Group Method:   4.45E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2121
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9444  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0466
   Biowin6 (MITI Non-Linear Model):   0.9702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7613
 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):  0.356 Pa (0.00267 mm Hg)
  Log Koa (Koawin est  ): 8.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-006 
       Octanol/air (Koa) model:  0.000245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000304 
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.0192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7298 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.3138 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.303 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.201 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): 0.000489 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.62
      Log Koc:  1.539 

 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 = 0.748 (BCF = 5.591)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        176  hours   (7.333 days)
    Half-Life from Model Lake :       2031  hours   (84.63 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           4.48         1000       
   Water     33.7            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 738 hr

Click to predict properties on the Chemicalize site


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