ChemSpider 2D Image | 2-Methoxyethyl 5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylate | C17H20O6

2-Methoxyethyl 5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC17H20O6
  • Average mass320.337 Da
  • Monoisotopic mass320.125977 Da
  • ChemSpider ID1400748

More details:






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

2-Methoxyethyl 5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-(2-methyl-1-oxopropoxy)-, 2-methoxyethyl ester [ACD/Index Name]
5-(Isobutyryloxy)-2-méthyl-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 2-methyl-5-(2-methylpropanoyloxy)-1-benzofuran-3-carboxylate
2-methoxyethyl 2-methyl-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate
2-methoxyethyl 5-(isobutyryloxy)-2-methylbenzofuran-3-carboxylate
3-[(2-methoxyethyl)oxycarbonyl]-2-methylbenzo[b]furan-5-yl 2-methylpropanoate
300557-36-2 [RN]
5-Isobutyryloxy-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0010912 [DBID]
ZINC02126600 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.5±26.5 °C
Index of Refraction: 1.537
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.10
ACD/KOC (pH 5.5): 1863.63
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.10
ACD/KOC (pH 7.4): 1863.63
Polar Surface Area: 75 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 270.9±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-006  (Modified Grain method)
    Subcooled liquid VP: 2.23E-005 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):  18.94
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.635E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6507
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7652  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5636
   Biowin6 (MITI Non-Linear Model):   0.3889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0881
 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):  0.00297 Pa (2.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.0069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0352 
       Mackay model           :  0.0747 
       Octanol/air (Koa) model:  0.356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4453 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.3
      Log Koc:  2.556 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.546E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.464  days   
  Kb Half-Life at pH 7:     144.636  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.727 (BCF = 53.37)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.52E+005  hours   (3.55E+004 days)
    Half-Life from Model Lake : 9.294E+006  hours   (3.873E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00942         9.71         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.4             8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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