ChemSpider 2D Image | 3-Allyl-5-ethoxy-4-(2-propyn-1-yloxy)benzaldehyde | C15H16O3

3-Allyl-5-ethoxy-4-(2-propyn-1-yloxy)benzaldehyde

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID1706655

More details:

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

3-Allyl-5-ethoxy-4-(2-propin-1-yloxy)benzaldehyd [German] [ACD/IUPAC Name]
3-Allyl-5-ethoxy-4-(2-propyn-1-yloxy)benzaldehyde [ACD/IUPAC Name]
3-Allyl-5-éthoxy-4-(2-propyn-1-yloxy)benzaldéhyde [French] [ACD/IUPAC Name]
3-Allyl-5-ethoxy-4-(prop-2-yn-1-yloxy)benzaldehyde
3-ETHOXY-5-(PROP-2-EN-1-YL)-4-(PROP-2-YN-1-YLOXY)BENZALDEHYDE
426221-47-8 [RN]
Benzaldehyde, 3-ethoxy-5-(2-propen-1-yl)-4-(2-propyn-1-yloxy)- [ACD/Index Name]
3-allyl-5-ethoxy-4-(2-propynyloxy)benzaldehyde
3-Ethoxy-5-(prop-2-en-1-yl)-4-[(prop-2-yn-1-yl)oxy]benzaldehyde
3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxybenzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02983736 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 374.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 171.6±14.3 °C
    Index of Refraction: 1.548
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.32
    ACD/KOC (pH 5.5): 881.02
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.32
    ACD/KOC (pH 7.4): 881.02
    Polar Surface Area: 36 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 226.8±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00015 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):  28.78
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2344
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7776  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8658
   Biowin6 (MITI Non-Linear Model):   0.8746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7539
 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):  0.02 Pa (0.00015 mm Hg)
  Log Koa (Koawin est  ): 9.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  0.000859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00539 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.0643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4272 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.203000 E-17 cm3/molecule-sec
      Half-Life =     0.953 Days (at 7E11 mol/cm3)
      Half-Life =     22.863 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  624.7
      Log Koc:  2.796 

 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 = 1.957 (BCF = 90.47)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.645E+004  hours   (1936 days)
    Half-Life from Model Lake : 5.069E+005  hours   (2.112E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0641          2.63         1000       
   Water     15.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.987           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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