ChemSpider 2D Image | Ethyl 3-{[(4-amino-5-chloro-2-methoxybenzoyl)oxy]methyl}-1-benzofuran-2-carboxylate | C20H18ClNO6

Ethyl 3-{[(4-amino-5-chloro-2-methoxybenzoyl)oxy]methyl}-1-benzofuran-2-carboxylate

  • Molecular FormulaC20H18ClNO6
  • Average mass403.813 Da
  • Monoisotopic mass403.082275 Da
  • ChemSpider ID6817364

More details:

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

2-Benzofurancarboxylic acid, 3-[[(4-amino-5-chloro-2-methoxybenzoyl)oxy]methyl]-, ethyl ester [ACD/Index Name]
3-{[(4-Amino-5-chloro-2-méthoxybenzoyl)oxy]méthyl}-1-benzofurane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{[(4-amino-5-chloro-2-methoxybenzoyl)oxy]methyl}-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-{[(4-amino-5-chlor-2-methoxybenzoyl)oxy]methyl}-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
ETHYL 3-[(4-AMINO-5-CHLORO-2-METHOXYBENZOYLOXY)METHYL]-1-BENZOFURAN-2-CARBOXYLATE

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

ZINC07424255 [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: 583.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 306.9±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1119.05
ACD/KOC (pH 5.5): 5296.23
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1119.06
ACD/KOC (pH 7.4): 5296.24
Polar Surface Area: 101 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 297.6±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-010  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  0.5439
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -11.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6194
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1875  (months      )
   Biowin4 (Primary Survey Model) :   3.5264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2858
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0354
 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):  3.68E-006 Pa (2.76E-008 mm Hg)
  Log Koa (Koawin est  ): 16.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  3.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5798 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5498
      Log Koc:  3.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.583E-002  L/mol-sec
  Kb Half-Life at pH 8:      93.464  days   
  Kb Half-Life at pH 7:       2.559  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.660 (BCF = 457.4)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+010  hours   (1.354E+009 days)
    Half-Life from Model Lake : 3.546E+011  hours   (1.477E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       7.23e-006       1.92         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.66            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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