ChemSpider 2D Image | 4-Hydroxy-2-(3-hydroxy-2,4-dimethoxy-phenyl)-6-methoxy-benzofuran-3-carbaldehyde | C18H16O7

4-Hydroxy-2-(3-hydroxy-2,4-dimethoxy-phenyl)-6-methoxy-benzofuran-3-carbaldehyde

  • Molecular FormulaC18H16O7
  • Average mass344.315 Da
  • Monoisotopic mass344.089600 Da
  • ChemSpider ID552272

More details:

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

3-Benzofurancarboxaldehyde, 4-hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy- [ACD/Index Name]
4-Hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-1-benzofuran-3-carbaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-1-benzofuran-3-carbaldehyde [ACD/IUPAC Name]
4-Hydroxy-2-(3-hydroxy-2,4-diméthoxyphényl)-6-méthoxy-1-benzofurane-3-carbaldéhyde [French] [ACD/IUPAC Name]
4-Hydroxy-2-(3-hydroxy-2,4-dimethoxy-phenyl)-6-methoxy-benzofuran-3-carbaldehyde
2-(2',4'-Dimethoxy-3'-hydroxyphenyl)-4-hydroxy-6-methoxy-benzofuran-3-carbaldehyde
Andinermal A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 418.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 206.9±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.42
ACD/KOC (pH 5.5): 419.20
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 23.31
ACD/KOC (pH 7.4): 301.39
Polar Surface Area: 98 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 252.2±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.82E-010 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):  105.6
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.350E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -17.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4956
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8583  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8474
   Biowin6 (MITI Non-Linear Model):   0.6927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0337
 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):  2.43E-008 Pa (1.82E-010 mm Hg)
  Log Koa (Koawin est  ): 19.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  1.64E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.2169 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.354 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.497E+004
      Log Koc:  4.544 

 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 = 1.448 (BCF = 28.08)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.829E+015  hours   (2.012E+014 days)
    Half-Life from Model Lake : 5.267E+016  hours   (2.195E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.25e-008       0.812        1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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