ChemSpider 2D Image | Acifran | C12H10O4

Acifran

  • Molecular FormulaC12H10O4
  • Average mass218.205 Da
  • Monoisotopic mass218.057907 Da
  • ChemSpider ID46712

More details:

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

2-Furancarboxylic acid, 4,5-dihydro-5-methyl-4-oxo-5-phenyl- [ACD/Index Name]
2-Methyl-2-phenyl-3(2H)-furanone-5-carboxylic Acid
5-Methyl-4-oxo-5-phenyl-4,5-dihydro-2-furancarbonsäure [German] [ACD/IUPAC Name]
5-Methyl-4-oxo-5-phenyl-4,5-dihydro-2-furancarboxylic acid [ACD/IUPAC Name]
5-Methyl-4-oxo-5-phenyl-4,5-dihydrofuran-2-carboxylic acid
72420-38-3 [RN]
77103-91-4 [RN]
77103-92-5 [RN]
Acide 5-méthyl-4-oxo-5-phényl-4,5-dihydro-2-furanecarboxylique [French] [ACD/IUPAC Name]
acifran [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5515 [DBID]
61IZ92GN57 [DBID]
UNII:61IZ92GN57 [DBID]
AY 25712 [DBID]
AY-25712 [DBID]
D02753 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1762
      Hydroxycarboxylic Acid Receptors Tocris Bioscience 1762
      Hypolipidemic agent. Exhibits higher potency than nicotinic acid and clofibrate. Full and potent agonist at the human orphan GPCR HM74A/GPR109A and GPR109B (EC50 values are 1.3 and 4.2 ?M respectively ). Reduces serum triglycerides and circulating LDL-cholesterol in vivo, without affecting liver weight or liver enzymes. Tocris Bioscience 1762
      Hypolipidemic agent. Exhibits higher potency than nicotinic acid and clofibrate. Full and potent agonist at the human orphan GPCR HM74A/GPR109A and GPR109B (EC50 values are 1.3 and 4.2 ?M respectively). Reduces serum triglycerides and circulating LDL-cholesterol in vivo, without affecting liver weight or liver enzymes. Tocris Bioscience 1762
      Hypolipidemic agent. Exhibits higher potency than nicotinic acid and clofibrate. Full and potent agonist at the human orphan GPCR HM74A/GPR109A and GPR109B (EC50 values are 1.3 and 4.2 muM respectively). Reduces serum triglycerides and circulating LDL-cholesterol in vivo, without affecting liver weight or liver enzymes. Tocris Bioscience 1762
      Hypolipidemic agent; agonist for the GPR109A (HM74A) and GPR109B receptors Tocris Bioscience 1762

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

Density: 1.3±0.1 g/cm3
Boiling Point: 378.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 149.4±21.4 °C
Index of Refraction: 1.592
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 162.4±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    MP  (exp database):  176 deg C
    Subcooled liquid VP: 3.75E-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):  627.7
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3895.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -9.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3200
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8603  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4786
   Biowin6 (MITI Non-Linear Model):   0.2962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3726
 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):  0.005 Pa (3.75E-005 mm Hg)
  Log Koa (Koawin est  ): 11.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  0.0957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0212 
       Mackay model           :  0.0458 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9317 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.136 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.26E+007  hours   (1.775E+006 days)
    Half-Life from Model Lake : 4.648E+008  hours   (1.937E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.000391        5.23         1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 753 hr

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