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ChemSpider 2D Image | Methyl 5-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}-2-furoate | C19H18O6

Methyl 5-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}-2-furoate

  • Molecular FormulaC19H18O6
  • Average mass342.343 Da
  • Monoisotopic mass342.110352 Da
  • ChemSpider ID656880

More details:






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

2-Furancarboxylic acid, 5-[[(2-oxo-4-propyl-2H-1-benzopyran-7-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
5-{[(2-Oxo-4-propyl-2H-chromén-7-yl)oxy]méthyl}-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}-2-furoate [ACD/IUPAC Name]
Methyl-5-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}-2-furoat [German] [ACD/IUPAC Name]
374710-58-4 [RN]
AC1LFBUC
AGN-PC-0JVW8S
AKOS001666922
c19h18o6
MCULE-7404852225
More...

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

ZINC00200921 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.4±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 519.81
ACD/KOC (pH 5.5): 3059.17
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 519.81
ACD/KOC (pH 7.4): 3059.17
Polar Surface Area: 75 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 274.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-007 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):  4.009
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -7.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0648
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6676
   Biowin6 (MITI Non-Linear Model):   0.5646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6926
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 11.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.0628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9778 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6262
      Log Koc:  3.797 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.217 (BCF = 164.8)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.839E+006  hours   (7.663E+004 days)
    Half-Life from Model Lake : 2.006E+007  hours   (8.36E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0196          1.17         1000       
   Water     13.6            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  1.96            8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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