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ChemSpider 2D Image | IN00295 | C16H12O4

IN00295

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID4444070

More details:



Featured data source



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

207-623-9 [EINECS]
295DQC67BJ
485-72-3 [RN]
4H-1-Benzopyran-4-one, 7-hydroxy-3- (4-methoxyphenyl)-
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)- [ACD/Index Name]
7-Hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenyl)chromone
More...

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

47752_FLUKA [DBID]
AIDS027672 [DBID]
AIDS-027672 [DBID]
C00858 [DBID]
CHEBI:18088 [DBID]
DivK1c_006319 [DBID]
KBio1_001263 [DBID]
KBio2_000853 [DBID]
KBio2_003421 [DBID]
KBio2_005989 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/37/38 LKT Labs [F5770]
      GHS07 Biosynth Q-100540
      H315 H319 H335 LKT Labs [F5770]
      H315; H319; H335 Biosynth Q-100540
      IRRITANT Matrix Scientific 089207
      None LKT Labs [F5770]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100540
      Warning Biosynth Q-100540
      Xi LKT Labs [F5770]
    • Target Organs:

      Others TargetMol T0724
    • Chemical Class:

      A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. ChEBI CHEBI:18088, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18088
      Flavonoids Phenol-Explorer 395
      isoflavone Microsource [00102007]
      Isoflavonoids Phenol-Explorer 395
    • Drug Status:

      experimental Microsource [00102007]
    • Compound Source:

      Constit. of red and subterranean clovers ( Trifolium pratense and Trifolium subterraneum ) and of Chana ( Cicer arietinum ). Constit. of the heartwood of Pterocarpus indicu Zerenex Molecular [ZBioX-0472]
      soyabean and clover species Microsource [00102007]
    • Bio Activity:

      Formononetin (Formononetol; Flavosil) is a bioactive component extracted from the red clover; inhibits the proliferation of DU-145/PC-3 cells in a dose-dependent manner. MedChem Express
      Formononetin (Formononetol; Flavosil) is a bioactive component extracted from the red clover; inhibits the proliferation of DU-145/PC-3 cells in a dose-dependent manner.;IC50 value:;Target: anti-cancer ;In vitro: formononetin inhibited the proliferation of DU-145 cells in a dose-dependent manner. DU-145 cells treated with different concentrations of formononetin displayed obvious morphological changes of apoptosis under fluorescence microscopy. In addition, formononetin increased the proportion of early apoptotic DU-145 cells, down-regulated the protein levels of Bcl-2 and up-regulated those of RASD1 and Bax [1]. Formononetin significantly inhibited the cell growth of PC-3 in a dose-dependent manner, but no such effect was observed in RWPE1 cells. Formononetin treatment contributed to the reduced Bcl-2 protein level and the elevated Bax expression in PC-3 cells, thereby resulting in the increasing Bax/Bcl-2 ratios. Furthermore, the phosphorylated level of p38 in PC-3 cells was acti MedChem Express HY-N0183
      Others TargetMol T0724
      Shows estrogenic props. Zerenex Molecular [ZBioX-0472]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 479.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 183.4±22.2 °C
Index of Refraction: 1.641
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.45
ACD/KOC (pH 5.5): 993.92
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 31.73
ACD/KOC (pH 7.4): 288.18
Polar Surface Area: 56 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 201.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    MP  (exp database):  256.5 deg C
    Subcooled liquid VP: 5.73E-007 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):  157.3
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -11.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5506
   Biowin6 (MITI Non-Linear Model):   0.4103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0598
 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):  7.64E-005 Pa (5.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  34.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3846 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1737
      Log Koc:  3.240 

 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 = 0.854 (BCF = 7.141)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.32E+009  hours   (1.8E+008 days)
    Half-Life from Model Lake : 4.712E+010  hours   (1.963E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       3.32e-005       0.779        1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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