ChemSpider 2D Image | 8-Methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carbaldehyde | C12H12O3

8-Methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carbaldehyde

  • Molecular FormulaC12H12O3
  • Average mass204.222 Da
  • Monoisotopic mass204.078644 Da
  • ChemSpider ID8878701

More details:

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

8-Methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carbaldehyd [German] [ACD/IUPAC Name]
8-Methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carbaldehyde [ACD/IUPAC Name]
8-Méthyl-2,3,6,7-tétrahydrofuro[2,3-f][1]benzofurane-4-carbaldéhyde [French] [ACD/IUPAC Name]
Benzo[1,2-b:4,5-b']difuran-4-carboxaldehyde, 2,3,6,7-tetrahydro-8-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 381.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 176.1±14.3 °C
Index of Refraction: 1.631
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.88
ACD/KOC (pH 5.5): 414.74
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.88
ACD/KOC (pH 7.4): 414.74
Polar Surface Area: 36 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 157.6±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00053 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):  64.63
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   3.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.925E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3628
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8759
   Biowin6 (MITI Non-Linear Model):   0.9276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4593
 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):  0.0707 Pa (0.00053 mm Hg)
  Log Koa (Koawin est  ): 9.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-005 
       Octanol/air (Koa) model:  0.000953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00153 
       Mackay model           :  0.00338 
       Octanol/air (Koa) model:  0.0708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5789 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.8
      Log Koc:  2.032 

 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 = 1.833 (BCF = 68.02)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2537  hours   (105.7 days)
    Half-Life from Model Lake :  2.78E+004  hours   (1158 days)

 Removal In Wastewater Treatment:
    Total removal:               9.08  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           3.27         1000       
   Water     18.3            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.809           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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