ChemSpider 2D Image | Ethyl 5-hydroxy-2-methylnaphtho[1,2-b]furan-3-carboxylate | C16H14O4

Ethyl 5-hydroxy-2-methylnaphtho[1,2-b]furan-3-carboxylate

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID591085

More details:

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

5-hydroxy-2-methyl-3-benzo[g]benzofurancarboxylic acid ethyl ester
5-Hydroxy-2-methyl-naphtho[1,2-b]furan-3-carboxylic acid ethyl ester
5-Hydroxy-2-méthylnaphto[1,2-b]furane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-hydroxy-2-methylnaphtho[1,2-b]furan-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-hydroxy-2-methylnaphtho[1,2-b]furan-3-carboxylat [German] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-3-carboxylic acid, 5-hydroxy-2-methyl-, ethyl ester [ACD/Index Name]
110514-99-3 [RN]
AC1LE179
AGN-PC-0JUTRN
CHEMBL1447964
More...

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

BAS 00226259 [DBID]
MLS000090329 [DBID]
SMR000024939 [DBID]
ZINC00042653 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 443.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 222.2±27.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.85
    ACD/KOC (pH 5.5): 2047.46
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 258.75
    ACD/KOC (pH 7.4): 1784.69
    Polar Surface Area: 60 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 209.6±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-008  (Modified Grain method)
    Subcooled liquid VP: 6.8E-007 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):  1.667
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.227E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -8.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9635
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4484
   Biowin6 (MITI Non-Linear Model):   0.2717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1862
 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):  9.07E-005 Pa (6.8E-007 mm Hg)
  Log Koa (Koawin est  ): 12.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.544 
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8897 E-12 cm3/molecule-sec
      Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.723E+004
      Log Koc:  4.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.463 (BCF = 290.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+007  hours   (7.974E+005 days)
    Half-Life from Model Lake : 2.088E+008  hours   (8.698E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.000903        21.6         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement