ChemSpider 2D Image | 5,7-Dihydroxy-2-(2-hydroxy-2-propanyl)-11-methoxy-9-methyl-10-(3-methyl-2-buten-1-yl)-1,11-dihydroanthra[2,1-b]furan-6(2H)-one | C26H30O6

5,7-Dihydroxy-2-(2-hydroxy-2-propanyl)-11-methoxy-9-methyl-10-(3-methyl-2-buten-1-yl)-1,11-dihydroanthra[2,1-b]furan-6(2H)-one

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID9793770

More details:

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

5,7-Dihydroxy-2-(2-hydroxy-2-propanyl)-11-methoxy-9-methyl-10-(3-methyl-2-buten-1-yl)-1,11-dihydroanthra[2,1-b]furan-6(2H)-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-(2-hydroxy-2-propanyl)-11-methoxy-9-methyl-10-(3-methyl-2-buten-1-yl)-1,11-dihydroanthra[2,1-b]furan-6(2H)-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-(2-hydroxy-2-propanyl)-11-méthoxy-9-méthyl-10-(3-méthyl-2-butén-1-yl)-1,11-dihydroanthra[2,1-b]furan-6(2H)-one [French] [ACD/IUPAC Name]
5,7-Dihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-9-methyl-10-(3-methylbut-2-en-1-yl)-1,11-dihydroanthra[2,1-b]furan-6(2H)-one
Anthra[2,1-b]furan-6(2H)-one, 1,11-dihydro-5,7-dihydroxy-2-(1-hydroxy-1-methylethyl)-11-methoxy-9-methyl-10-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
5,7-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-9-methyl-10-(3-methylbut-2-enyl)-1,2-dihydroanthra[2,1-b]furan-6(11H)-one
Kenganthranols C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 213.2±25.0 °C
Index of Refraction: 1.641
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6045.99
ACD/KOC (pH 5.5): 17562.58
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1457.35
ACD/KOC (pH 7.4): 4233.34
Polar Surface Area: 96 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 332.8±5.0 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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-016  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  0.617
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.349 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-016 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)         :   0.0508
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0448  (months      )
   Biowin4 (Primary Survey Model) :   3.0520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1480
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3724
 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):  5.13E-012 Pa (3.85E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E+005 
       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 = 516.3376 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.915 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   214.287506 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.701 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    :  38.08
      Log Koc:  1.581 

 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 = 2.558 (BCF = 361.6)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.225E+013  hours   (5.105E+011 days)
    Half-Life from Model Lake : 1.337E+014  hours   (5.569E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00165         0.102        1000       
   Water     6.45            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  38.7            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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