ChemSpider 2D Image | MFCD00226431 | C15H10O5

MFCD00226431

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID636244

More details:

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

2-Furancarboxylic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
87468-02-8 [RN]
Furan-2-carboxylic acid 4-methyl-2-oxo-2H-chromen-7-yl ester
MFCD00226431
(4-methyl-2-oxochromen-7-yl) furan-2-carboxylate
4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
4-methyl-2-oxochromen-7-yl furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00558051 [DBID]
CBDivE_012489 [DBID]
ChemDiv2_000087 [DBID]
EU-0035339 [DBID]
ZINC00139058 [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: 441.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 220.9±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 107.14
    ACD/KOC (pH 5.5): 987.72
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 107.14
    ACD/KOC (pH 7.4): 987.72
    Polar Surface Area: 66 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 201.3±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-007  (Modified Grain method)
    Subcooled liquid VP: 4.61E-006 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):  59.13
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -5.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9672
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8824  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9158  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6515
   Biowin6 (MITI Non-Linear Model):   0.5951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4541
 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):  0.000615 Pa (4.61E-006 mm Hg)
  Log Koa (Koawin est  ): 8.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00488 
       Octanol/air (Koa) model:  0.000188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4203 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1339
      Log Koc:  3.127 

 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 = 1.544 (BCF = 34.98)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+004  hours   (1548 days)
    Half-Life from Model Lake : 4.056E+005  hours   (1.69E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.107           1.3          1000       
   Water     24              360          1000       
   Soil      75.6            720          1000       
   Sediment  0.339           3.24e+003    0          
     Persistence Time: 498 hr

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