ChemSpider 2D Image | 5-Methoxy-2-methyl-2,3-dihydrobenzofuran-6-carbaldehyde | C11H12O3

5-Methoxy-2-methyl-2,3-dihydrobenzofuran-6-carbaldehyde

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID2116393

More details:

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

5-Methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carbaldehyd [German] [ACD/IUPAC Name]
5-Methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carbaldehyde [ACD/IUPAC Name]
5-Méthoxy-2-méthyl-2,3-dihydro-1-benzofurane-6-carbaldéhyde [French] [ACD/IUPAC Name]
5-Methoxy-2-methyl-2,3-dihydrobenzofuran-6-carbaldehyde
6-Benzofurancarboxaldehyde, 2,3-dihydro-5-methoxy-2-methyl- [ACD/Index Name]
85258-19-1 [RN]
2,3-dihydro-5-methoxy-2-methyl-6-Benzofurancarboxaldehyde
5-methoxy-2-methyl-2,3-dihydro-1-benzo[b]furan-6-carbaldehyde
5-methoxy-2-methyl-2,3-dihydrobenzo[b]furan-6-carbaldehyde
5-Methoxy-2-methyl-2,3-dihydro-benzofuran-6-carbaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 318.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 137.5±14.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.13
    ACD/KOC (pH 5.5): 369.51
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.13
    ACD/KOC (pH 7.4): 369.51
    Polar Surface Area: 36 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 165.2±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00074  (Modified Grain method)
    Subcooled liquid VP: 0.00233 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):  225.8
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-008  atm-m3/mole
   Group Method:   5.60E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.289E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -5.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2592
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9162
   Biowin6 (MITI Non-Linear Model):   0.9161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8823
 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):  0.311 Pa (0.00233 mm Hg)
  Log Koa (Koawin est  ): 8.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-006 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000349 
       Mackay model           :  0.000772 
       Octanol/air (Koa) model:  0.00823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1467 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00056 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.65
      Log Koc:  1.721 

 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 = 1.398 (BCF = 25)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      146.4  hours   (6.099 days)
    Half-Life from Model Lake :       1713  hours   (71.37 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           5.95         1000       
   Water     21              900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.263           8.1e+003     0          
     Persistence Time: 961 hr

    Click to predict properties on the Chemicalize site


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