ChemSpider 2D Image | 2-Methyl-3-(4-morpholinylcarbonyl)-1-benzofuran-5-yl acetate | C16H17NO5

2-Methyl-3-(4-morpholinylcarbonyl)-1-benzofuran-5-yl acetate

  • Molecular FormulaC16H17NO5
  • Average mass303.310 Da
  • Monoisotopic mass303.110687 Da
  • ChemSpider ID700632

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

2-Methyl-3-(4-morpholinylcarbonyl)-1-benzofuran-5-yl acetate [ACD/IUPAC Name]
2-Methyl-3-(4-morpholinylcarbonyl)-1-benzofuran-5-yl-acetat [German] [ACD/IUPAC Name]
2-methyl-3-(morpholin-4-ylcarbonyl)-1-benzofuran-5-yl acetate
Acétate de 2-méthyl-3-(4-morpholinylcarbonyl)-1-benzofuran-5-yle [French] [ACD/IUPAC Name]
Methanone, [5-(acetyloxy)-2-methyl-3-benzofuranyl]-4-morpholinyl- [ACD/Index Name]
[2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] acetate
2-methyl-3-(morpholin-4-ylcarbonyl)benzo[b]furan-5-yl acetate
433697-09-7 [RN]
AC1LFCSR
Acetic acid 2-methyl-3-(morpholine-4-carbonyl)-benzofuran-5-yl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000112980 [DBID]
SMR000108887 [DBID]
ZINC00307764 [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: 491.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.2±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.14
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.25
    ACD/KOC (pH 5.5): 184.09
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.25
    ACD/KOC (pH 7.4): 184.09
    Polar Surface Area: 69 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 236.4±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  1545
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2784.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.447E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -11.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6948
   Biowin2 (Non-Linear Model)     :   0.9321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4270
   Biowin6 (MITI Non-Linear Model):   0.2022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0349
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9993 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.4
      Log Koc:  2.216 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.094 (BCF = 1.242)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+010  hours   (4.491E+008 days)
    Half-Life from Model Lake : 1.176E+011  hours   (4.899E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.29e-006       2.79         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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