ChemSpider 2D Image | sulfurein | C15H10O5

sulfurein

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID4444681

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(2Z)-2-(3,4-Dihydroxybenzyliden)-6-hydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(3,4-Dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(3,4-Dihydroxybenzylidène)-6-hydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
(Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-hydroxy-2H-benzofuran-3-one
120-05-8 [RN]
2-(3,4-Dihydroxybenzylidene)-6-hydroxy-3(2H)-benzofuranone
2-[(3,4-Dihydroxyphenyl)methylene]-6-hydroxy-3(2H)-benzofuranone
204-366-4 [EINECS]
3(2H)-Benzofuranone, 2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-, (2Z)- [ACD/Index Name]
3',4',6-Trihydroxybenzalcoumaranone
More...

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

M6410VY6MI [DBID]
AIDS113612 [DBID]
AIDS-113612 [DBID]
C08730 [DBID]
CHEBI:9355 [DBID]
NSC226214 [DBID]
UNII:M6410VY6MI [DBID]
UNII-M6410VY6MI [DBID]
  • Miscellaneous

    • Compound Source:

      aurone biosynthesis PlantCyc CPD-7389
      Dipteryx lacunifera (Fabaceae) Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL and ACD/Dictionary]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL and ACD/Dictionary]
      Linum usitatissimum PlantCyc CPD-7389
      Salvia miltiorrhiza PlantCyc CPD-7389

    • Bio Activity:

      UDP-alpha-D-glucose + sulfuretin -> sulfuretin 6-glucoside + UDP + H+ PlantCyc CPD-7389
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 228.8±23.6 °C
Index of Refraction: 1.793
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.26
ACD/KOC (pH 5.5): 309.38
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 10.97
ACD/KOC (pH 7.4): 159.56
Polar Surface Area: 87 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 90.3±3.0 dyne/cm
Molar Volume: 169.1±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-012  (Modified Grain method)
    MP  (exp database):  303 deg C
    Subcooled liquid VP: 6.37E-009 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):  1188
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.01 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 :   2.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -16.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1051
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.2880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2183
 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):  8.49E-007 Pa (6.37E-009 mm Hg)
  Log Koa (Koawin est  ): 18.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53 
       Octanol/air (Koa) model:  2.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8350 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6399
      Log Koc:  3.806 

 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 = 0.052 (BCF = 1.127)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.342E+015  hours   (1.392E+014 days)
    Half-Life from Model Lake : 3.646E+016  hours   (1.519E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       9.97e-009       0.781        1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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