ChemSpider 2D Image | BE-23372M | C17H12O6

BE-23372M

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID4470635

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(3,4-Dihydroxybenzyliden)-5-(3,4-dihydroxyphenyl)-2(3H)-furanon [German] [ACD/IUPAC Name]
(3E)-3-(3,4-Dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)-2(3H)-furanone [ACD/IUPAC Name]
(3E)-3-(3,4-Dihydroxybenzylidène)-5-(3,4-dihydroxyphényl)-2(3H)-furanone [French] [ACD/IUPAC Name]
(3E)-5-(3,4-Dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylene]-2(3H)-furanone
145588-13-2 [RN]
2(3H)-Furanone, 5-(3,4-dihydroxyphenyl)-3-((3,4-dihydroxyphenyl)methylene)-, (E)-
2(3H)-Furanone, 5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylene]-, (3E)- [ACD/Index Name]
3-(3,4-Dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)-2(3H)-furanone
BE-23372M
(3E)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)furan-2(3H)-one
More...
  • Miscellaneous

    • Chemical Class:

      A butenolide that is furan-2(3<element>H</element>)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3<stereo>E</stereo> stereoisome r). It is isolated from the fermentation broth of the fungal strain <ital>Rhizoctonia solani</ital> F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhib its the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. ChEBI CHEBI:65473
      A butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3E stereoisome; r). It is isolated from the fermen tation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhib; its the growth of A431 human epidermoid carci noma and MKN-7 human stomach cancer cell lines. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65473
      A butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3E stereoisomer). It is isolated from the fermenta tion broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. ChEBI CHEBI:65473

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

Density: 1.6±0.1 g/cm3
Boiling Point: 699.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 265.0±25.0 °C
Index of Refraction: 1.797
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.05
ACD/KOC (pH 5.5): 388.03
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.39
ACD/KOC (pH 7.4): 365.77
Polar Surface Area: 107 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 94.5±3.0 dyne/cm
Molar Volume: 193.2±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.45E-011 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):  2714
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -20.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2363
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8748  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4454
   Biowin6 (MITI Non-Linear Model):   0.2122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6112
 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):  3.27E-009 Pa (2.45E-011 mm Hg)
  Log Koa (Koawin est  ): 21.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  918 
       Octanol/air (Koa) model:  1.9E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7010 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.346E+005
      Log Koc:  5.129 

 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 = 0.349 (BCF = 2.234)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+019  hours   (5.963E+017 days)
    Half-Life from Model Lake : 1.561E+020  hours   (6.505E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       8.71e-011       0.21         1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 638 hr

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