ChemSpider 2D Image | Isopropyl 5-acetoxy-2-methyl-1-benzofuran-3-carboxylate | C15H16O5

Isopropyl 5-acetoxy-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID590656

More details:

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

3-Benzofurancarboxylic acid, 5-(acetyloxy)-2-methyl-, 1-methylethyl ester [ACD/Index Name]
5-Acétoxy-2-méthyl-1-benzofurane-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
5-Acetoxy-2-methyl-benzofuran-3-carboxylic acid isopropyl ester
Isopropyl 5-acetoxy-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Isopropyl-5-acetoxy-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-methyl-3-[(methylethyl)oxycarbonyl]benzo[b]furan-5-yl acetate
300556-64-3 [RN]
AC1LE05L
AGN-PC-0JUTIY
DMJRGEVUIHBZLP-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12893133 [DBID]
BAS 01057796 [DBID]
ZINC00041977 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 373.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.6±26.5 °C
    Index of Refraction: 1.548
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 329.67
    ACD/KOC (pH 5.5): 2208.23
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 329.67
    ACD/KOC (pH 7.4): 2208.23
    Polar Surface Area: 66 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 231.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000155 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):  19.93
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -5.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0190
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7942  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8385  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5943
   Biowin6 (MITI Non-Linear Model):   0.5170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1172
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0207 Pa (0.000155 mm Hg)
  Log Koa (Koawin est  ): 8.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00522 
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6164 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  984.2
      Log Koc:  2.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.334E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.012  days   
  Kb Half-Life at pH 7:      60.124  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.939 (BCF = 86.81)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+004  hours   (512.7 days)
    Half-Life from Model Lake : 1.344E+005  hours   (5599 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.416           6.48         1000       
   Water     22              360          1000       
   Soil      76.7            720          1000       
   Sediment  0.848           3.24e+003    0          
     Persistence Time: 534 hr

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