ChemSpider 2D Image | 7-(3,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3-(2-methyl-3-buten-2-yl)-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one | C30H32O6

7-(3,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3-(2-methyl-3-buten-2-yl)-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one

  • Molecular FormulaC30H32O6
  • Average mass488.572 Da
  • Monoisotopic mass488.219879 Da
  • ChemSpider ID8249767

More details:






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

2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 7-(3,4-dihydroxyphenyl)-3-(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
7-(3,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3-(2-methyl-3-buten-2-yl)-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]
7-(3,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3-(2-methyl-3-buten-2-yl)-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]
7-(3,4-Dihydroxyphényl)-5-hydroxy-2,2-diméthyl-3-(2-méthyl-3-butén-2-yl)-10-(3-méthyl-2-butén-1-yl)-2H,6H-pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]
10.1016/j.bmc.2013.08.049
140366-64-9 [RN]
Flemiphilippinin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 686.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 224.9±25.0 °C
Index of Refraction: 1.617
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.64
ACD/LogD (pH 5.5): 7.21
ACD/BCF (pH 5.5): 172333.27
ACD/KOC (pH 5.5): 187763.88
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 16064.50
ACD/KOC (pH 7.4): 17502.91
Polar Surface Area: 96 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 395.7±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-016  (Modified Grain method)
    Subcooled liquid VP: 1.14E-013 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):  0.006657
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012342 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 :   1.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.216E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -19.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7035
   Biowin2 (Non-Linear Model)     :   0.2785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5922  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0360
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0334
 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):  1.52E-011 Pa (1.14E-013 mm Hg)
  Log Koa (Koawin est  ): 25.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+005 
       Octanol/air (Koa) model:  1.58E+013 
   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 = 254.9981 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.775002 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.587 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    :  8.715E+006
      Log Koc:  6.940 

 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 = 4.420 (BCF = 2.629e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.62E+017  hours   (3.175E+016 days)
    Half-Life from Model Lake : 8.313E+018  hours   (3.464E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       2.36e-008       0.331        1000       
   Water     0.745           4.32e+003    1000       
   Soil      54.7            8.64e+003    1000       
   Sediment  44.5            3.89e+004    0          
     Persistence Time: 1.44e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement