ChemSpider 2D Image | 3-(3-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2-furoate | C21H14O7

3-(3-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2-furoate

  • Molecular FormulaC21H14O7
  • Average mass378.332 Da
  • Monoisotopic mass378.073944 Da
  • ChemSpider ID1094157

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

2-Furancarboxylic acid, 3-(3-methoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 3-(3-méthoxyphénoxy)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
3-(3-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
3-(3-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
[3-(3-methoxyphenoxy)-4-oxochromen-7-yl] furan-2-carboxylate
3-(3-methoxyphenoxy)-4-oxo-4H-chromen-7-yl furan-2-carboxylate
3-(3-methoxyphenoxy)-4-oxochromen-7-yl furan-2-carboxylate
637749-30-5 [RN]
AB01300614-01
AC1LPD90
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01129901 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 527.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.8±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 989.90
    ACD/KOC (pH 5.5): 4851.15
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 989.90
    ACD/KOC (pH 7.4): 4851.15
    Polar Surface Area: 84 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 274.8±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  6.373
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86277 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 :   2.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.617E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -8.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1442
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7225
   Biowin6 (MITI Non-Linear Model):   0.5251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0427
 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):  4.28E-006 Pa (3.21E-008 mm Hg)
  Log Koa (Koawin est  ): 12.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.2446 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.073E+004
      Log Koc:  4.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.373  days   
  Kb Half-Life at pH 7:      13.730  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.998 (BCF = 9.961)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.126E+007  hours   (1.719E+006 days)
    Half-Life from Model Lake : 4.501E+008  hours   (1.876E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0068          0.943        1000       
   Water     13              900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.589           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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