ChemSpider 2D Image | artonin E | C25H24O7

artonin E

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID4587690

More details:






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

129683-93-8 [RN]
4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-2-(2,4,5-trihydroxyphenyl)-
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 5-hydroxy-8,8-dimethyl-3-(3-methyl-2-buten-1-yl)-2-(2,4,5-trihydroxyphenyl)- [ACD/Index Name]
5-Hydroxy-8,8-dimethyl-3-(3-methyl-2-buten-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-8,8-dimethyl-3-(3-methyl-2-buten-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-8,8-diméthyl-3-(3-méthyl-2-butén-1-yl)-2-(2,4,5-trihydroxyphényl)-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
5-Hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one
artonin E
5-HYDROXY-8,8-DIMETHYL-3-(3-METHYLBUT-2-EN-1-YL)-2-(2,4,5-TRIHYDROXYPHENYL)-4H,8H-PYRANO[2,3-H]CHROMEN-4-ONE
5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)pyrano[2,3-f]chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS095972 [DBID]
AIDS-095972 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 698.7±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: 241.5±25.0 °C
Index of Refraction: 1.653
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3732.64
ACD/KOC (pH 5.5): 12228.18
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 483.37
ACD/KOC (pH 7.4): 1583.52
Polar Surface Area: 116 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 321.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-017  (Modified Grain method)
    Subcooled liquid VP: 8.81E-015 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):  2.649
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1741
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0480
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8069
 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):  1.17E-012 Pa (8.81E-015 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 626.2938 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.296 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    61.049999 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.031 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    :  1306
      Log Koc:  3.116 

 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 = 2.379 (BCF = 239.6)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.891E+014  hours   (1.621E+013 days)
    Half-Life from Model Lake : 4.245E+015  hours   (1.769E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00303         0.215        1000       
   Water     12.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  3.05            8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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