ChemSpider 2D Image | MFCD02167198 | C17H20O5

MFCD02167198

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID613087

More details:

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

3-Benzofurancarboxylic acid, 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-, methyl ester [ACD/Index Name]
5-(3,3-Diméthyl-2-oxobutoxy)-2-méthyl-1-benzofurane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Methyl-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD02167198
308298-04-6 [RN]
5-(3,3-Dimethyl-2-oxo-butoxy)-2-methyl-benzofuran-3-carboxylic acid methyl ester
methyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methylbenzo[b]furan-3-carboxylate
methyl 5-(3,3-dimethyl-2-oxobutoxy)-2-methylbenzofuran-3-carboxylate

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

EU-0074230 [DBID]
ZINC00086285 [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: 409.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.2±27.3 °C
    Index of Refraction: 1.539
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.23
    ACD/KOC (pH 5.5): 1489.75
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.23
    ACD/KOC (pH 7.4): 1489.75
    Polar Surface Area: 66 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 264.2±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  6.626
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.476E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -6.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6482
   Biowin6 (MITI Non-Linear Model):   0.4789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4905
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.0154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.552 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1566 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  734.6
      Log Koc:  2.866 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.224 (BCF = 167.3)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.152E+005  hours   (1.73E+004 days)
    Half-Life from Model Lake :  4.53E+006  hours   (1.887E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0172          4.2          1000       
   Water     11.8            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.74            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement