ChemSpider 2D Image | (2E)-3-(4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,5-dimethoxyphenyl)acrylaldehyde | C21H28O4

(2E)-3-(4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,5-dimethoxyphenyl)acrylaldehyde

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID9350440

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,5-dimethoxyphenyl)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,5-dimethoxyphenyl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(4-{[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]oxy}-3,5-diméthoxyphényl)acrylaldéhyde [French] [ACD/IUPAC Name]
2-Propenal, 3-[4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-3,5-dimethoxyphenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3,5-dimethoxyphenyl)prop-2-enal
geranyloxy sinapyl aldehyde
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464705/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 505.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 219.4±30.2 °C
Index of Refraction: 1.532
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3204.39
ACD/KOC (pH 5.5): 11246.24
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3204.39
ACD/KOC (pH 7.4): 11246.24
Polar Surface Area: 45 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 335.1±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-006 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):  0.1539
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17782 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-009  atm-m3/mole
   Group Method:   5.60E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.188E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -6.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2639
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8760
   Biowin6 (MITI Non-Linear Model):   0.7376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6879
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 412.7842 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 415.3682 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.657 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.540 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.167999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    86.335999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    19.151 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    19.114 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.338E+004
      Log Koc:  4.524 

 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 = 3.482 (BCF = 3035)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1942  hours   (80.93 days)
    Half-Life from Model Lake : 2.134E+004  hours   (889.3 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00561         0.211        1000       
   Water     7.85            900          1000       
   Soil      48.3            1.8e+003     1000       
   Sediment  43.8            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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