ChemSpider 2D Image | methyl 5-(2-tert-butoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate | C17H20O6

methyl 5-(2-tert-butoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC17H20O6
  • Average mass320.337 Da
  • Monoisotopic mass320.125977 Da
  • ChemSpider ID745547

More details:






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

2-Méthyl-5-{2-[(2-méthyl-2-propanyl)oxy]-2-oxoéthoxy}-1-benzofurane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 5-[2-(1,1-dimethylethoxy)-2-oxoethoxy]-2-methyl-, methyl ester [ACD/Index Name]
Methyl 2-methyl-5-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethoxy}-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
methyl 5-(2-tert-butoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
Methyl-2-methyl-5-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethoxy}-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
314745-79-4 [RN]
5-tert-Butoxycarbonylmethoxy-2-methyl-benzofuran-3-carboxylic acid methyl ester
AC1LGWQI
AGN-PC-0JX1RV
CCG-18063
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0007517 [DBID]
ZINC00389342 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 408.8±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: 201.0±27.3 °C
Index of Refraction: 1.538
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 630.88
ACD/KOC (pH 5.5): 3514.02
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 630.88
ACD/KOC (pH 7.4): 3514.02
Polar Surface Area: 75 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 270.6±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-006  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  4.312
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.086E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -6.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9460
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8266
   Biowin6 (MITI Non-Linear Model):   0.7439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0732
 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):  0.00384 Pa (2.88E-005 mm Hg)
  Log Koa (Koawin est  ): 10.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000781 
       Octanol/air (Koa) model:  0.00548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0588 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5604 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0431 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1139
      Log Koc:  3.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.644E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.879  days   
  Kb Half-Life at pH 7:      48.786  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.307 (BCF = 202.7)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+005  hours   (5019 days)
    Half-Life from Model Lake : 1.314E+006  hours   (5.476E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0476          4.46         1000       
   Water     12.7            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  2.37            8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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