ChemSpider 2D Image | Methyl 5-{[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-2-furoate | C19H18O6

Methyl 5-{[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-2-furoate

  • Molecular FormulaC19H18O6
  • Average mass342.343 Da
  • Monoisotopic mass342.110352 Da
  • ChemSpider ID707373

More details:






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

2-Furancarboxylic acid, 5-[[(3,4,8-trimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
5-{[(3,4,8-Triméthyl-2-oxo-2H-chromén-7-yl)oxy]méthyl}-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-2-furoate [ACD/IUPAC Name]
Methyl-5-{[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-2-furoat [German] [ACD/IUPAC Name]
374759-98-5 [RN]
5-(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yloxymethyl)-furan-2-carboxylic acid methyl ester
5-[(2-keto-3,4,8-trimethyl-chromen-7-yl)oxymethyl]furan-2-carboxylic acid methyl ester
AC1LFSOD
AGN-PC-0JWDFT
c19h18o6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0013563 [DBID]
MLS000112432 [DBID]
SMR000108346 [DBID]
ZINC00318943 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.9±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1054.47
ACD/KOC (pH 5.5): 5075.60
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1054.47
ACD/KOC (pH 7.4): 5075.60
Polar Surface Area: 75 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 274.7±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  3.214
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.345E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -7.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1195
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5962
   Biowin6 (MITI Non-Linear Model):   0.3962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3583
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 11.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.0826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7151 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.250 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5006
      Log Koc:  3.699 

 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 = 2.303 (BCF = 201.1)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+006  hours   (7.809E+004 days)
    Half-Life from Model Lake : 2.045E+007  hours   (8.519E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00868         0.276        1000       
   Water     15.5            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  2.9             8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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