ChemSpider 2D Image | 6-Hydroxy-9-isopropenyl-3,3,12,12-tetramethyl-3H,7H,8H-chromeno[7,6-c]pyrano[3,2-h]xanthene-7,10,15(9H,12H)-trione | C30H26O7

6-Hydroxy-9-isopropenyl-3,3,12,12-tetramethyl-3H,7H,8H-chromeno[7,6-c]pyrano[3,2-h]xanthene-7,10,15(9H,12H)-trione

  • Molecular FormulaC30H26O7
  • Average mass498.523 Da
  • Monoisotopic mass498.167847 Da
  • ChemSpider ID8848293

More details:

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

186824-60-2 [RN]
3H,7H,8H-[1]Benzopyrano[7,6-c]pyrano[3,2-h]xanthene-7,10,15(9H,12H)-trione, 6-hydroxy-3,3,12,12-tetramethyl-9-(1-methylethenyl)- [ACD/Index Name]
6-Hydroxy-9-isopropenyl-3,3,12,12-tetramethyl-3H,7H,8H-chromeno[7,6-c]pyrano[3,2-h]xanthen-7,10,15(9H,12H)-trion [German] [ACD/IUPAC Name]
6-Hydroxy-9-isopropenyl-3,3,12,12-tetramethyl-3H,7H,8H-chromeno[7,6-c]pyrano[3,2-h]xanthene-7,10,15(9H,12H)-trione [ACD/IUPAC Name]
6-Hydroxy-9-isopropényl-3,3,12,12-tétraméthyl-3H,7H,8H-chroméno[7,6-c]pyrano[3,2-h]xanthène-7,10,15(9H,12H)-trione [French] [ACD/IUPAC Name]
17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0??,????.0?,?.0???,???.0???,???]hexacosa-1(14),2(11),4(9),5,16,18,22,24-octaene-3,10,15-trione
6-Hydroxy-3,3,12,12-tetramethyl-9-(1-methylethenyl)-3H,7H,8H-[1]benzopyrano[7,6-c]pyrano[3,2-h]xanthene-7,10,15(9H,12H)-trione
Artonol D

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 667.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 221.6±25.0 °C
Index of Refraction: 1.673
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 52230.38
ACD/KOC (pH 5.5): 81813.34
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 11308.21
ACD/KOC (pH 7.4): 17713.11
Polar Surface Area: 99 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 353.3±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-016  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.00129
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1951
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5373  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2532
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8435
 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):  3E-011 Pa (2.25E-013 mm Hg)
  Log Koa (Koawin est  ): 21.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+005 
       Octanol/air (Koa) model:  1.26E+009 
   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 = 369.9263 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.818 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   178.462494 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      9.247 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    :  5.929E+004
      Log Koc:  4.773 

 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 = 3.399 (BCF = 2508)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+013  hours   (4.358E+011 days)
    Half-Life from Model Lake : 1.141E+014  hours   (4.754E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000352        0.126        1000       
   Water     0.721           4.32e+003    1000       
   Soil      44.7            8.64e+003    1000       
   Sediment  54.6            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

Click to predict properties on the Chemicalize site


Advertisement