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Search term: MF = 'C_{15}H_{17}NO_{6}'
ChemSpider 2D Image | 2-Methoxyethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate | C15H17NO6

2-Methoxyethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC15H17NO6
  • Average mass307.299 Da
  • Monoisotopic mass307.105591 Da
  • ChemSpider ID2393742

More details:

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

2-Methoxyethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 5-(2-amino-2-oxoethoxy)-2-methyl-, 2-methoxyethyl ester [ACD/Index Name]
5-(2-Amino-2-oxoéthoxy)-2-méthyl-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 5-(2-amino-2-oxoethoxy)-2-methylbenzofuran-3-carboxylate
2-METHOXYETHYL 5-(CARBAMOYLMETHOXY)-2-METHYL-1-BENZOFURAN-3-CARBOXYLATE
2-methoxyethyl 5-(carbamoylmethoxy)-2-methylbenzo[b]furan-3-carboxylate
300674-19-5 [RN]
5-Carbamoylmethoxy-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
AC1MJQ10
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02375603 [DBID]
BIM-0003490.P001 [DBID]
CBMicro_003230 [DBID]
EU-0077644 [DBID]
ZINC04027283 [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: 478.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.3±28.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 7.74
    ACD/KOC (pH 5.5): 150.65
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.74
    ACD/KOC (pH 7.4): 150.65
    Polar Surface Area: 101 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 241.2±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  1009
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -12.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8248
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6797
   Biowin6 (MITI Non-Linear Model):   0.5442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2988
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 14.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7914 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.5
      Log Koc:  2.192 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.240 (BCF = 1.737)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.781E+011  hours   (1.159E+010 days)
    Half-Life from Model Lake : 3.034E+012  hours   (1.264E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.6e-007        3.58         1000       
   Water     37.7            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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