ChemSpider 2D Image | 2-(4-Methoxyphenyl)-4-oxo-4H-chromen-6-yl 2-furoate | C21H14O6

2-(4-Methoxyphenyl)-4-oxo-4H-chromen-6-yl 2-furoate

  • Molecular FormulaC21H14O6
  • Average mass362.332 Da
  • Monoisotopic mass362.079041 Da
  • ChemSpider ID2253120

More details:

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

2-(4-Methoxyphenyl)-4-oxo-4H-chromen-6-yl 2-furoate [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-4-oxo-4H-chromen-6-yl-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl ester [ACD/Index Name]
2-Furoate de 2-(4-méthoxyphényl)-4-oxo-4H-chromén-6-yle [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl furan-2-carboxylate
2-(4-METHOXYPHENYL)-4-OXOCHROMEN-6-YL FURAN-2-CARBOXYLATE
Furan-2-carboxylic acid 2-(4-methoxy-phenyl)-4-oxo-4H-chromen-6-yl ester

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

ZINC04811015 [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: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.6±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: 3.99
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 479.08
ACD/KOC (pH 5.5): 2885.61
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.08
ACD/KOC (pH 7.4): 2885.61
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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-010  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  3.19
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52379 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 :   5.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -9.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0199
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5749
   Biowin6 (MITI Non-Linear Model):   0.3186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1353
 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):  8.6E-006 Pa (6.45E-008 mm Hg)
  Log Koa (Koawin est  ): 13.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  6.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7798 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5819
      Log Koc:  3.765 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.102E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.586  days   
  Kb Half-Life at pH 7:      25.863  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.357 (BCF = 22.77)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.194E+008  hours   (9.141E+006 days)
    Half-Life from Model Lake : 2.393E+009  hours   (9.972E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.00072         1.28         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.52            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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