ChemSpider 2D Image | Methyl 5-{[(2,6-dimethoxybenzoyl)oxy]methyl}-2-furoate | C16H16O7

Methyl 5-{[(2,6-dimethoxybenzoyl)oxy]methyl}-2-furoate

  • Molecular FormulaC16H16O7
  • Average mass320.294 Da
  • Monoisotopic mass320.089600 Da
  • ChemSpider ID1873617

More details:

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

2-Furancarboxylic acid, 5-[[(2,6-dimethoxybenzoyl)oxy]methyl]-, methyl ester [ACD/Index Name]
5-{[(2,6-Diméthoxybenzoyl)oxy]méthyl}-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{[(2,6-dimethoxybenzoyl)oxy]methyl}-2-furoate [ACD/IUPAC Name]
Methyl-5-{[(2,6-dimethoxybenzoyl)oxy]methyl}-2-furoat [German] [ACD/IUPAC Name]

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

ZINC03395049 [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: 458.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.9±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.20
ACD/KOC (pH 5.5): 752.01
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.20
ACD/KOC (pH 7.4): 752.01
Polar Surface Area: 84 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 256.7±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  50.4
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -8.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2072
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9978  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8238
   Biowin6 (MITI Non-Linear Model):   0.7943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8126
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 11.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  0.0436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3689 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.3
      Log Koc:  2.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.183E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.804  days   
  Kb Half-Life at pH 7:      98.036  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.344 (BCF = 22.1)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.663E+007  hours   (6.93E+005 days)
    Half-Life from Model Lake : 1.814E+008  hours   (7.56E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00052         2.28         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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