ChemSpider 2D Image | Methyl 4-(7-acetoxy-4-oxo-4H-chromen-3-yl)-5-methyl-2-furoate | C18H14O7

Methyl 4-(7-acetoxy-4-oxo-4H-chromen-3-yl)-5-methyl-2-furoate

  • Molecular FormulaC18H14O7
  • Average mass342.300 Da
  • Monoisotopic mass342.073944 Da
  • ChemSpider ID1726935

More details:

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

2-Furancarboxylic acid, 4-[7-(acetyloxy)-4-oxo-4H-1-benzopyran-3-yl]-5-methyl-, methyl ester [ACD/Index Name]
4-(7-Acétoxy-4-oxo-4H-chromén-3-yl)-5-méthyl-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(7-acetoxy-4-oxo-4H-chromen-3-yl)-5-methyl-2-furoate [ACD/IUPAC Name]
Methyl-4-(7-acetoxy-4-oxo-4H-chromen-3-yl)-5-methyl-2-furoat [German] [ACD/IUPAC Name]
METHYL 4-[7-(ACETYLOXY)-4-OXO-4H-CHROMEN-3-YL]-5-METHYLFURAN-2-CARBOXYLATE
METHYL 4-[7-(ACETYLOXY)-4-OXOCHROMEN-3-YL]-5-METHYLFURAN-2-CARBOXYLATE

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

ZINC03170298 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 528.6±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: 273.5±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 208.75
ACD/KOC (pH 5.5): 1592.21
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 208.75
ACD/KOC (pH 7.4): 1592.21
Polar Surface Area: 92 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 253.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  40.74
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.853 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.406E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -9.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1264
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7982  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7756
   Biowin6 (MITI Non-Linear Model):   0.6335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0202
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3516 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.092 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277.2
      Log Koc:  2.443 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.240E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.108  days   
  Kb Half-Life at pH 7:      11.080  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.469 (BCF = 2.946)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.517E+008  hours   (1.465E+007 days)
    Half-Life from Model Lake : 3.837E+009  hours   (1.599E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       4.48e-005       1.61         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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