ChemSpider 2D Image | CHEMBRDG-BB 6437586 | C14H16O3

CHEMBRDG-BB 6437586

  • Molecular FormulaC14H16O3
  • Average mass232.275 Da
  • Monoisotopic mass232.109940 Da
  • ChemSpider ID3953925

More details:






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

3-Allyl-4-(allyloxy)-5-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-Allyl-4-(allyloxy)-5-methoxybenzaldehyde [ACD/IUPAC Name]
3-Allyl-4-(allyloxy)-5-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
861528-78-1 [RN]
Benzaldehyde, 3-methoxy-5-(2-propen-1-yl)-4-(2-propen-1-yloxy)- [ACD/Index Name]
CHEMBRDG-BB 6437586
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzaldehyde
3-METHOXY-5-(PROP-2-EN-1-YL)-4-(PROP-2-EN-1-YLOXY)BENZALDEHYDE
MFCD02629579 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 351.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 157.6±14.3 °C
    Index of Refraction: 1.537
    Molar Refractivity: 69.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.15
    ACD/KOC (pH 5.5): 1141.61
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.15
    ACD/KOC (pH 7.4): 1141.61
    Polar Surface Area: 36 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 221.6±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) =  3.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  330.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  93.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.38E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000383 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):  25.21
           log Kow used: 3.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.6441 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 :   8.94E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.016E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.59  (KowWin est)
      Log Kaw used:  -5.437  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.027
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2401
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5171  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7950  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8707
       Biowin6 (MITI Non-Linear Model):   0.8749
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5073
     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):  0.0511 Pa (0.000383 mm Hg)
      Log Koa (Koawin est  ): 9.027
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.87E-005 
           Octanol/air (Koa) model:  0.000261 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00212 
           Mackay model           :  0.00468 
           Octanol/air (Koa) model:  0.0205 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 100.3834 E-12 cm3/molecule-sec
          Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.279 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
          Half-Life =     0.477 Days (at 7E11 mol/cm3)
          Half-Life =     11.460 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0034 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  338.7
          Log Koc:  2.530 
    
     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 = 2.067 (BCF = 116.8)
           log Kow used: 3.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       9983  hours   (415.9 days)
        Half-Life from Model Lake :  1.09E+005  hours   (4543 days)
    
     Removal In Wastewater Treatment:
        Total removal:              15.25  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    15.04  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       0.0805          2.09         1000       
       Water     17.2            900          1000       
       Soil      81.2            1.8e+003     1000       
       Sediment  1.54            8.1e+003     0          
         Persistence Time: 1.12e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement