ChemSpider 2D Image | Methyl 5-hydroxynaphtho[1,2-b]furan-4-carboxylate | C14H10O4

Methyl 5-hydroxynaphtho[1,2-b]furan-4-carboxylate

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID8529811

More details:

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Natural Product Updates

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

5-Hydroxynaphto[1,2-b]furane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
61658-41-1 [RN]
Methyl 5-hydroxynaphtho[1,2-b]furan-4-carboxylate [ACD/IUPAC Name]
Methyl-5-hydroxynaphtho[1,2-b]furan-4-carboxylat [German] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-4-carboxylic acid, 5-hydroxy-, methyl ester [ACD/Index Name]
[61658-41-1] [RN]
Furomollugin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464791/
Methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylate
MFCD20260356
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 391.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 190.6±22.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 67.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 492.64
    ACD/KOC (pH 5.5): 2943.52
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 477.30
    ACD/KOC (pH 7.4): 2851.84
    Polar Surface Area: 60 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 176.8±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 2.79E-006 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):  1.559
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.271E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -5.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9222
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.3116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4365
 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):  0.000372 Pa (2.79E-006 mm Hg)
  Log Koa (Koawin est  ): 10.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00806 
       Octanol/air (Koa) model:  0.00297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  0.192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8440 E-12 cm3/molecule-sec
      Half-Life =     1.830 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9117
      Log Koc:  3.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.630 (BCF = 427.1)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.109E+004  hours   (879 days)
    Half-Life from Model Lake : 2.303E+005  hours   (9594 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.606           43.9         1000       
   Water     16.9            360          1000       
   Soil      78.1            720          1000       
   Sediment  4.43            3.24e+003    0          
     Persistence Time: 708 hr

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