ChemSpider 2D Image | Methyl 4-{[4-(methoxycarbonyl)phenoxy]methyl}-5-methyl-2-furoate | C16H16O6

Methyl 4-{[4-(methoxycarbonyl)phenoxy]methyl}-5-methyl-2-furoate

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID766174

More details:

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

2-Furancarboxylic acid, 4-[[4-(methoxycarbonyl)phenoxy]methyl]-5-methyl-, methyl ester [ACD/Index Name]
4-{[4-(Méthoxycarbonyl)phénoxy]méthyl}-5-méthyl-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-{[4-(methoxycarbonyl)phenoxy]methyl}-5-methyl-2-furoate [ACD/IUPAC Name]
methyl 4-{[4-(methoxycarbonyl)phenoxy]methyl}-5-methylfuran-2-carboxylate
Methyl-4-{[4-(methoxycarbonyl)phenoxy]methyl}-5-methyl-2-furoat [German] [ACD/IUPAC Name]
423731-70-8 [RN]
5925-26-8 [RN]
59698-25-8 [RN]
AC1LGV75
AC1Q5ZKD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32243063 [DBID]
BIM-0009882.P001 [DBID]
CBMicro_009838 [DBID]
ZINC00446290 [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: 439.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.6±28.7 °C
    Index of Refraction: 1.540
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.01
    ACD/KOC (pH 5.5): 1414.92
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.01
    ACD/KOC (pH 7.4): 1414.92
    Polar Surface Area: 75 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 249.0±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-006  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  25.02
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1376
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7172
   Biowin6 (MITI Non-Linear Model):   0.6853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3424
 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):  0.00665 Pa (4.99E-005 mm Hg)
  Log Koa (Koawin est  ): 10.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  0.00671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  0.349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4631 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  932.4
      Log Koc:  2.970 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.093E-001  L/mol-sec
  Kb Half-Life at pH 8:      73.395  days   
  Kb Half-Life at pH 7:       2.009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.703 (BCF = 50.52)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.655E+005  hours   (3.606E+004 days)
    Half-Life from Model Lake : 9.442E+006  hours   (3.934E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0088          6.34         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.378           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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