ChemSpider 2D Image | Methyl 3-[(2-hydroxybenzoyl)amino]-1-benzofuran-2-carboxylate | C17H13NO5

Methyl 3-[(2-hydroxybenzoyl)amino]-1-benzofuran-2-carboxylate

  • Molecular FormulaC17H13NO5
  • Average mass311.289 Da
  • Monoisotopic mass311.079376 Da
  • ChemSpider ID613505

More details:

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

2-Benzofurancarboxylic acid, 3-[(2-hydroxybenzoyl)amino]-, methyl ester [ACD/Index Name]
3-[(2-Hydroxybenzoyl)amino]-1-benzofurane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(2-hydroxybenzoyl)amino]-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
Methyl-3-[(2-hydroxybenzoyl)amino]-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
3-(2-Hydroxy-benzoylamino)-benzofuran-2-carboxylic acid methyl ester
METHYL 3-(2-HYDROXYBENZAMIDO)-1-BENZOFURAN-2-CARBOXYLATE
methyl 3-[(2-hydroxyphenyl)carbonylamino]benzo[d]furan-2-carboxylate
methyl 3-{[(2-hydroxyphenyl)carbonyl]amino}-1-benzofuran-2-carboxylate

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

A2378/0100561 [DBID]
ZINC00087140 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 420.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 208.3±27.3 °C
Index of Refraction: 1.689
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 717.89
ACD/KOC (pH 5.5): 3850.63
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 562.70
ACD/KOC (pH 7.4): 3018.23
Polar Surface Area: 89 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 221.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-011  (Modified Grain method)
    Subcooled liquid VP: 1.52E-009 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):  47.18
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  501.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -11.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0995
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3868
   Biowin6 (MITI Non-Linear Model):   0.1598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3222
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 14.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8860 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+004
      Log Koc:  4.024 

 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 = 1.941 (BCF = 87.3)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+010  hours   (4.304E+008 days)
    Half-Life from Model Lake : 1.127E+011  hours   (4.695E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000626        5.25         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.721           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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