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Search term: MF = 'C_{25}H_{20}O_{8}'
ChemSpider 2D Image | 2-Methyl-4-oxo-3-[4-(propoxycarbonyl)phenoxy]-4H-chromen-7-yl 2-furoate | C25H20O8

2-Methyl-4-oxo-3-[4-(propoxycarbonyl)phenoxy]-4H-chromen-7-yl 2-furoate

  • Molecular FormulaC25H20O8
  • Average mass448.422 Da
  • Monoisotopic mass448.115814 Da
  • ChemSpider ID1533524

More details:

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

2-Furancarboxylic acid, 2-methyl-4-oxo-3-[4-(propoxycarbonyl)phenoxy]-4H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 2-méthyl-4-oxo-3-[4-(propoxycarbonyl)phénoxy]-4H-chromén-7-yle [French] [ACD/IUPAC Name]
2-Methyl-4-oxo-3-[4-(propoxycarbonyl)phenoxy]-4H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
2-Methyl-4-oxo-3-[4-(propoxycarbonyl)phenoxy]-4H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.8±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5718.13
ACD/KOC (pH 5.5): 17022.93
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5718.13
ACD/KOC (pH 7.4): 17022.93
Polar Surface Area: 101 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 339.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 2.61E-009 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):  0.1869
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13092 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 :   8.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.988E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -9.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1531
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7556
   Biowin6 (MITI Non-Linear Model):   0.5126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0825
 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):  3.48E-007 Pa (2.61E-009 mm Hg)
  Log Koa (Koawin est  ): 14.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62 
       Octanol/air (Koa) model:  27.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8783 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9038
      Log Koc:  3.956 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.876E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.365  days   
  Kb Half-Life at pH 7:      13.652  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.987 (BCF = 97.01)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+008  hours   (6.232E+006 days)
    Half-Life from Model Lake : 1.632E+009  hours   (6.798E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0138          0.691        1000       
   Water     12.3            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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