ChemSpider 2D Image | 6,10,11,13-Tetrahydroxy-9-isopropenyl-3,3-dimethyl-8,9-dihydro-3H,7H-benzo[c]pyrano[3,2-h]xanthen-7-one | C25H22O7


  • Molecular FormulaC25H22O7
  • Average mass434.438 Da
  • Monoisotopic mass434.136566 Da
  • ChemSpider ID8247112

More details:

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

3H,7H-Benzo[c]pyrano[3,2-h]xanthen-7-one, 8,9-dihydro-6,10,11,13-tetrahydroxy-3,3-dimethyl-9-(1-methylethenyl)- [ACD/Index Name]
6,10,11,13-Tetrahydroxy-9-isopropenyl-3,3-dimethyl-8,9-dihydro-3H,7H-benzo[c]pyrano[3,2-h]xanthen-7-on [German] [ACD/IUPAC Name]
6,10,11,13-Tetrahydroxy-9-isopropenyl-3,3-dimethyl-8,9-dihydro-3H,7H-benzo[c]pyrano[3,2-h]xanthen-7-one [ACD/IUPAC Name]
6,10,11,13-Tétrahydroxy-9-isopropényl-3,3-diméthyl-8,9-dihydro-3H,7H-benzo[c]pyrano[3,2-h]xanthén-7-one [French] [ACD/IUPAC Name]
121748-25-2 [RN]
8,9-Dihydro-6,10,11,13-tetrahydroxy-3,3-dimethyl-9-(1-methylethenyl)-3H,7H-benzo[c]pyrano[3,2-h]xanthen-7-one, 9CI

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


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

Density: 1.5±0.1 g/cm3
Boiling Point: 694.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 242.0±25.0 °C
Index of Refraction: 1.740
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5924.72
ACD/KOC (pH 5.5): 17267.84
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1457.23
ACD/KOC (pH 7.4): 4247.17
Polar Surface Area: 116 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 84.2±5.0 dyne/cm
Molar Volume: 282.9±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-016  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.02793
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.503E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -20.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1453
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0389  (months      )
   Biowin4 (Primary Survey Model) :   3.2897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3048
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1362
 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):  1.47E-011 Pa (1.1E-013 mm Hg)
  Log Koa (Koawin est  ): 26.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+005 
       Octanol/air (Koa) model:  5.51E+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 = 351.4830 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.910 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    71.549995 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.064 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    :  1.159E+006
      Log Koc:  6.064 

 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 = 3.333 (BCF = 2155)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.238E+018  hours   (2.182E+017 days)
    Half-Life from Model Lake : 5.714E+019  hours   (2.381E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       8.52e-009       0.252        1000       
   Water     1.79            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51.9            1.3e+004     0          
     Persistence Time: 5.68e+003 hr


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