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Search term: C13H10O4 (Found by molecular formula)
ChemSpider 2D Image | 5-(4-Acetylphenyl)-2-furoic acid | C13H10O4

5-(4-Acetylphenyl)-2-furoic acid

  • Molecular FormulaC13H10O4
  • Average mass230.216 Da
  • Monoisotopic mass230.057907 Da
  • ChemSpider ID1587767

More details:

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

2-Furancarboxylic acid, 5-(4-acetylphenyl)- [ACD/Index Name]
5-(4-Acetylphenyl)-2-furoesäure [German] [ACD/IUPAC Name]
5-(4-Acetylphenyl)-2-furoic acid [ACD/IUPAC Name]
5-(4-acetylphenyl)furan-2-carboxylic acid
52938-95-1 [RN]
Acide 5-(4-acétylphényl)-2-furoïque [French] [ACD/IUPAC Name]
5-(4-acetylphenyl)-2-Furancarboxylic acid
5-(4-ACETYLPHENYL)-2-FUROICACID
5-(4-acetyl-phenyl)-furan-2-carboxylic acid
MFCD06336112 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 425.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 211.0±25.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.54
    ACD/LogD (pH 7.4): -0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 181.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-005 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):  249.8
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.282E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8216
   Biowin2 (Non-Linear Model)     :   0.8467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5717
   Biowin6 (MITI Non-Linear Model):   0.4745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0576
 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):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 11.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7615 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.87
      Log Koc:  1.918 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.883E+007  hours   (2.451E+006 days)
    Half-Life from Model Lake : 6.418E+008  hours   (2.674E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000297        8.63         1000       
   Water     19              360          1000       
   Soil      80.9            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 749 hr

    Click to predict properties on the Chemicalize site


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