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ChemSpider 2D Image | Butin | C15H12O5

Butin

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID83750
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-butin
(2S)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-2-(3,4-Dihydroxyphényl)-7-hydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
492-14-8 [RN]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (2S)- [ACD/Index Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (S)-
7,3',4'-Trihydroxyflavanone
Butin [Wiki]
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
More...

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

C09614 [DBID]
  • Miscellaneous
    • Chemical Class:

      A trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in <ital>Acacia mearnsii</ital>, <ital>Vernonia anthelmintica</ital> and <ital>Dalbergi a odorifera</ital> and has a protective affect against oxidative stress-induced mitochondrial dysfunction. ChEBI CHEBI:27725
      A trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergi; a odorifera and has a protecti ve affect against oxidative stress-induced mitochondrial dysfunction. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27725
      Flavonoids Phenol-Explorer 912
      Isoflavonoids Phenol-Explorer 912
    • Compound Source:

      Dipteryx lacunifera (Fabaceae) Susan Richardson [Structure found on ChemSpider, confirmed from ChEBI and ChEMBL]
      Isolated from a plant Susan Richardson [Structure found on ChemSpider, confirmed from ChEBI and ChEMBL]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 582.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 226.7±23.6 °C
Index of Refraction: 1.693
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.55
ACD/KOC (pH 5.5): 343.39
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 15.93
ACD/KOC (pH 7.4): 222.75
Polar Surface Area: 87 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 183.3±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) =  1.84
    Log Kow (Exper. database match) =  1.94
       Exper. Ref:  Perrissoud,D & Testa,B (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 8.23E-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):  1487
       log Kow used: 1.94 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.325E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (exp database)
  Log Kaw used:  -18.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1041
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4671
   Biowin6 (MITI Non-Linear Model):   0.3792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2049
 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):  1.1E-006 Pa (8.23E-009 mm Hg)
  Log Koa (Koawin est  ): 19.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  2.24E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.4342 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (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 = -0.046 (BCF = 0.8991)
       log Kow used: 1.94 (expkow database)

 Volatilization from Water:
    Henry LC:  2.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.146E+016  hours   (1.728E+015 days)
    Half-Life from Model Lake : 4.523E+017  hours   (1.885E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       3.19e-011       1.04         1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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