ChemSpider 2D Image | MFCD01845319 | C17H20O6

MFCD01845319

  • Molecular FormulaC17H20O6
  • Average mass320.337 Da
  • Monoisotopic mass320.125977 Da
  • ChemSpider ID2908757

More details:






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

3-Benzofurancarboxylic acid, 5-(2-methoxy-1-methyl-2-oxoethoxy)-2-methyl-, 1-methylethyl ester [ACD/Index Name]
5-[(1-Méthoxy-1-oxo-2-propanyl)oxy]-2-méthyl-1-benzofurane-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
isopropyl 5-(2-methoxy-1-methyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
Isopropyl 5-[(1-methoxy-1-oxo-2-propanyl)oxy]-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Isopropyl 5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate
Isopropyl-5-[(1-methoxy-1-oxo-2-propanyl)oxy]-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01845319
300674-26-4 [RN]
5-(1-METHOXYCARBONYL-ETHOXY)-2-ME-BENZOFURAN-3-CARBOXYLIC ACID ISOPROPYL ESTER
5-(1-Methoxycarbonyl-ethoxy)-2-methyl-benzofuran-3-carboxylic acid isopropyl ester
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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: 1.536
Molar Refractivity: 84.5±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): 3.58
ACD/BCF (pH 5.5): 308.13
ACD/KOC (pH 5.5): 2103.98
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.13
ACD/KOC (pH 7.4): 2103.98
Polar Surface Area: 75 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 271.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-006  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  4.628
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.794 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]:  6.539E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -6.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1300
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6082
   Biowin6 (MITI Non-Linear Model):   0.5096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0498
 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):  0.00437 Pa (3.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000686 
       Octanol/air (Koa) model:  0.00512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0242 
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  0.29 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3803 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1319
      Log Koc:  3.120 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.550E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.746  days   
  Kb Half-Life at pH 7:       1.417  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.279 (BCF = 190.2)
       log Kow used: 3.87 (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:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.036           1.9          1000       
   Water     13.9            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  2.41            8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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