ChemSpider 2D Image | 4-(4-Methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-furoate | C21H14O6

4-(4-Methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-furoate

  • Molecular FormulaC21H14O6
  • Average mass362.332 Da
  • Monoisotopic mass362.079041 Da
  • ChemSpider ID1117951

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

2-Furancarboxylic acid, 4-(4-methoxyphenyl)-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 4-(4-méthoxyphényl)-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-2-oxo-2H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl furan-2-carboxylate
4-(4-methoxyphenyl)-2-oxochromen-7-yl furan-2-carboxylate
446279-83-0 [RN]
AC1LPLRD
AGN-PC-0K3TJF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01166996 [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: 544.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.4±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1204.78
    ACD/KOC (pH 5.5): 5583.59
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1204.78
    ACD/KOC (pH 7.4): 5583.59
    Polar Surface Area: 75 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 269.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  6.392
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -8.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0553
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6057
   Biowin6 (MITI Non-Linear Model):   0.3845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2504
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 12.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  0.353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3310 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.222E+004
      Log Koc:  4.347 

 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 = 1.925 (BCF = 84.19)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.55E+007  hours   (1.063E+006 days)
    Half-Life from Model Lake : 2.782E+008  hours   (1.159E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0134          0.789        1000       
   Water     14.2            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.834           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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