ChemSpider 2D Image | 2-Oxo-4-phenyl-2H-chromen-7-yl 2-furoate | C20H12O5

2-Oxo-4-phenyl-2H-chromen-7-yl 2-furoate

  • Molecular FormulaC20H12O5
  • Average mass332.306 Da
  • Monoisotopic mass332.068481 Da
  • ChemSpider ID629617

More details:

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

2-Furancarboxylic acid, 2-oxo-4-phenyl-2H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 2-oxo-4-phényl-2H-chromén-7-yle [French] [ACD/IUPAC Name]
2-Oxo-4-phenyl-2H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
2-Oxo-4-phenyl-2H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
(2-oxo-4-phenylchromen-7-yl) furan-2-carboxylate
2-oxo-4-phenyl-2H-chromen-7-yl furan-2-carboxylate
2-oxo-4-phenylchromen-7-yl furan-2-carboxylate
94739-96-5 [RN]
CHEMBL192548
Furan-2-carboxylic acid 2-oxo-4-phenyl-2H-chromen-7-yl ester

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

BAS 02168120 [DBID]
BIM-0001960.P001 [DBID]
CBMicro_001969 [DBID]
ZINC00123397 [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: 517.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.8±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 918.25
    ACD/KOC (pH 5.5): 4597.13
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 918.25
    ACD/KOC (pH 7.4): 4597.13
    Polar Surface Area: 66 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 245.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  11.37
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.653E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0658
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7672  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5076
   Biowin6 (MITI Non-Linear Model):   0.3046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2747
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.79E-006 Pa (7.34E-008 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1174 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.805 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): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.122E+004
      Log Koc:  4.494 

 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 = 1.863 (BCF = 72.94)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+006  hours   (6.01E+004 days)
    Half-Life from Model Lake : 1.573E+007  hours   (6.556E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.0592          0.838        1000       
   Water     22.2            360          1000       
   Soil      77              720          1000       
   Sediment  0.701           3.24e+003    0          
     Persistence Time: 530 hr

    Click to predict properties on the Chemicalize site


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