ChemSpider 2D Image | MFCD01181733 | C17H13NO4

MFCD01181733

  • Molecular FormulaC17H13NO4
  • Average mass295.289 Da
  • Monoisotopic mass295.084473 Da
  • ChemSpider ID591347

More details:






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

2-((BENZOFURAN-2-CARBONYL)-AMINO)-BENZOIC ACID METHYL ESTER
2-[(1-Benzofuran-2-ylcarbonyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2-benzofuranylcarbonyl)amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(1-benzofuran-2-ylcarbonyl)amino]benzoate [ACD/IUPAC Name]
Methyl-2-[(1-benzofuran-2-ylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD01181733
2-[(Benzofuran-2-carbonyl)-amino]-benzoic acid methyl ester
304889-37-0 [RN]
AC1LE1T6
AC1Q43KN
More...

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

A1468/0064716 [DBID]
AG-690/12887754 [DBID]
BAS 00838389 [DBID]
BIM-0030766.P001 [DBID]
CBMicro_030963 [DBID]
EU-0035946 [DBID]
ZINC00043031 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 378.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.6±22.3 °C
Index of Refraction: 1.664
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 452.34
ACD/KOC (pH 5.5): 2769.39
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.33
ACD/KOC (pH 7.4): 2769.36
Polar Surface Area: 69 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 223.1±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.49E-008 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):  10.52
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.654E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9913
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3784
   Biowin6 (MITI Non-Linear Model):   0.1727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4984
 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):  1.27E-005 Pa (9.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  32.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2091 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1046
      Log Koc:  3.019 

 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 = 2.090 (BCF = 123)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+009  hours   (5.466E+007 days)
    Half-Life from Model Lake : 1.431E+010  hours   (5.962E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       7.64e-005       6.72         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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