ChemSpider 2D Image | Methyl 5-methyl-4-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}-2-furoate | C20H20O6

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

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID1099427

More details:

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

2-Furancarboxylic acid, 5-methyl-4-[[(2-oxo-4-propyl-2H-1-benzopyran-7-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
5-Méthyl-4-{[(2-oxo-4-propyl-2H-chromén-7-yl)oxy]méthyl}-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-methyl-4-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}-2-furoate [ACD/IUPAC Name]
Methyl-5-methyl-4-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}-2-furoat [German] [ACD/IUPAC Name]
374711-31-6 [RN]
5-Methyl-4-(2-oxo-4-propyl-2H-chromen-7-yloxymethyl)-furan-2-carboxylic acid methyl ester
AC1LPQZE
AGN-PC-0K3H42
AKOS001666274
MCULE-7908741322
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0080227 [DBID]
ZINC01138285 [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: 529.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.8±30.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1281.33
    ACD/KOC (pH 5.5): 5835.30
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1281.33
    ACD/KOC (pH 7.4): 5835.30
    Polar Surface Area: 75 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 290.8±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-009  (Modified Grain method)
    Subcooled liquid VP: 8.47E-008 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):  1.125
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.377E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -7.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1128
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6591
   Biowin6 (MITI Non-Linear Model):   0.5105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4163
 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):  1.13E-005 Pa (8.47E-008 mm Hg)
  Log Koa (Koawin est  ): 11.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0673 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 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): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+004
      Log Koc:  4.015 

 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 = 2.638 (BCF = 434.8)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+006  hours   (7.085E+004 days)
    Half-Life from Model Lake : 1.855E+007  hours   (7.729E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0272          1.2          1000       
   Water     13.5            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  7.01            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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