ChemSpider 2D Image | Cinnamaldehyde, diethyl acetal | C13H18O2

Cinnamaldehyde, diethyl acetal

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID4511989
  • Double-bond stereo - Double-bond stereo


More details:






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

(3,3-diethoxy-1-propenyl)benzene
[(1E)-3,3-Diethoxy-1-propen-1-yl]benzene [ACD/IUPAC Name]
[(1E)-3,3-Diéthoxy-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
[(1E)-3,3-Diethoxy-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
[(1E)-3,3-Diethoxyprop-1-en-1-yl]benzene
246-738-9 [EINECS]
Benzene, ((1E)-3,3-diethoxy-1-propenyl)-
Benzene, (3,3-diethoxy-1-propenyl)-
Benzene, (3,3-diethoxy-1-propenyl)-, (E)-
Benzene, [(1E)-3,3-diethoxy-1-propen-1-yl]- [ACD/Index Name]
More...

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

AI3-06442 [DBID]
CCRIS 4693 [DBID]
NSC 53852 [DBID]
NSC53852 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38863]
    • Safety:

      20/21/22 Novochemy [NC-38863]
      20/21/36/37/39 Novochemy [NC-38863]
      GHS07; GHS09 Novochemy [NC-38863]
      H332; H403 Novochemy [NC-38863]
      P309+P311; P211; P242 Novochemy [NC-38863]
      Warning Novochemy [NC-38863]
      Xn Novochemy [NC-38863]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 110.1±26.9 °C
Index of Refraction: 1.524
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.01
ACD/KOC (pH 5.5): 1706.68
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.01
ACD/KOC (pH 7.4): 1706.68
Polar Surface Area: 18 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 209.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00606  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  76.82
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -3.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0827
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2038
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3574
 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):  0.845 Pa (0.00634 mm Hg)
  Log Koa (Koawin est  ): 6.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6804 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.2804 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.505 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.4
      Log Koc:  2.010 

 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 = 1.755 (BCF = 56.93)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      161.9  hours   (6.748 days)
    Half-Life from Model Lake :       1887  hours   (78.63 days)

 Removal In Wastewater Treatment:
    Total removal:               7.94  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.52  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0866          1.82         1000       
   Water     18.6            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.653           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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