ChemSpider 2D Image | 3,5,7,8'-Tetrahydroxy-2',2'-dimethyl-8-(2-methyl-3-buten-2-yl)-2'H,4H-2,6'-bichromen-4-one | C25H24O7

3,5,7,8'-Tetrahydroxy-2',2'-dimethyl-8-(2-methyl-3-buten-2-yl)-2'H,4H-2,6'-bichromen-4-one

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID8518434

More details:

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

3,5,7,8'-Tetrahydroxy-2',2'-dimethyl-8-(2-methyl-3-buten-2-yl)-2'H,4H-2,6'-bichromen-4-on [German] [ACD/IUPAC Name]
3,5,7,8'-Tetrahydroxy-2',2'-dimethyl-8-(2-methyl-3-buten-2-yl)-2'H,4H-2,6'-bichromen-4-one [ACD/IUPAC Name]
3,5,7,8'-Tétrahydroxy-2',2'-diméthyl-8-(2-méthyl-3-butén-2-yl)-2'H,4H-2,6'-bichromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 8-(1,1-dimethyl-2-propen-1-yl)-3,5,7-trihydroxy-2-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)- [ACD/Index Name]
3,5,7,8'-tetrahydroxy-2',2'-dimethyl-8-(2-methylbut-3-en-2-yl)-2'H,4H-2,6'-bichromen-4-one
Broussonol A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457085/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 223.4±25.0 °C
Index of Refraction: 1.658
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 3967.52
ACD/KOC (pH 5.5): 12535.40
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 228.31
ACD/KOC (pH 7.4): 721.35
Polar Surface Area: 116 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 317.4±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-017  (Modified Grain method)
    Subcooled liquid VP: 1.42E-014 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):  0.06481
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -15.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9487
   Biowin2 (Non-Linear Model)     :   0.7776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0008  (months      )
   Biowin4 (Primary Survey Model) :   3.2917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4681
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4655
 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):  1.89E-012 Pa (1.42E-014 mm Hg)
  Log Koa (Koawin est  ): 21.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+006 
       Octanol/air (Koa) model:  1.03E+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 = 323.0466 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.839 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.775000 E-17 cm3/molecule-sec
      Half-Life =     0.090 Days (at 7E11 mol/cm3)
      Half-Life =      2.153 Hrs
   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    :  2.958E+004
      Log Koc:  4.471 

 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 = 2.542 (BCF = 348.6)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.712E+014  hours   (1.13E+013 days)
    Half-Life from Model Lake : 2.959E+015  hours   (1.233E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.00124         0.58         1000       
   Water     2.8             1.44e+003    1000       
   Soil      50.1            2.88e+003    1000       
   Sediment  47.1            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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