ChemSpider 2D Image | 1,3,8-Trihydroxy-5,5,11,11-tetramethyl-5a,6-dihydro-5H,7H,11H-[1]benzofuro[3,4-bc]pyrano[3,2-h]xanthen-7-one | C25H22O7

1,3,8-Trihydroxy-5,5,11,11-tetramethyl-5a,6-dihydro-5H,7H,11H-[1]benzofuro[3,4-bc]pyrano[3,2-h]xanthen-7-one

  • Molecular FormulaC25H22O7
  • Average mass434.438 Da
  • Monoisotopic mass434.136566 Da
  • ChemSpider ID8518318

More details:






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

1,3,8-Trihydroxy-5,5,11,11-tetramethyl-5a,6-dihydro-5H,7H,11H-[1]benzofuro[3,4-bc]pyrano[3,2-h]xanthen-7-on [German] [ACD/IUPAC Name]
1,3,8-Trihydroxy-5,5,11,11-tetramethyl-5a,6-dihydro-5H,7H,11H-[1]benzofuro[3,4-bc]pyrano[3,2-h]xanthen-7-one [ACD/IUPAC Name]
1,3,8-Trihydroxy-5,5,11,11-tétraméthyl-5a,6-dihydro-5H,7H,11H-[1]benzofuro[3,4-bc]pyrano[3,2-h]xanthén-7-one [French] [ACD/IUPAC Name]
5H,7H,11H-Benzofuro[3,4-bc]pyrano[3,2-h]xanthen-7-one, 5a,6-dihydro-1,3,8-trihydroxy-5,5,11,11-tetramethyl- [ACD/Index Name]
12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(23),2(15),4(13),5(10),6,11,20(24),21-octaen-14-one
12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(23),2(15),4,6,10,12,20(24),21-octaen-14-one
cycloartobiloxanthone

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

Density: 1.6±0.1 g/cm3
Boiling Point: 703.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 246.7±26.4 °C
Index of Refraction: 1.745
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2190.04
ACD/KOC (pH 5.5): 8479.37
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 586.16
ACD/KOC (pH 7.4): 2269.49
Polar Surface Area: 105 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 83.9±5.0 dyne/cm
Molar Volume: 278.1±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-015  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.1239
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023568 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 :   5.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.952E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -17.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9775
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7123  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4914
   Biowin6 (MITI Non-Linear Model):   0.1113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3056
 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):  6.53E-011 Pa (4.9E-013 mm Hg)
  Log Koa (Koawin est  ): 23.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E+004 
       Octanol/air (Koa) model:  4.46E+010 
   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 = 301.3801 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.553 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   128.100006 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.882 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    :  6.902E+005
      Log Koc:  5.839 

 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 = 2.750 (BCF = 562.5)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.441E+016  hours   (1.017E+015 days)
    Half-Life from Model Lake : 2.663E+017  hours   (1.109E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       1.95e-007       0.171        1000       
   Water     1.84            4.32e+003    1000       
   Soil      69.2            8.64e+003    1000       
   Sediment  29              3.89e+004    0          
     Persistence Time: 1.14e+004 hr




                    

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