ChemSpider 2D Image | 5,9,11,14-Tetrahydroxy-6-isopropenyl-3,3-dimethyl-6,7-dihydro-3H,8H-chromeno[7,6-c]xanthen-8-one | C25H22O7

5,9,11,14-Tetrahydroxy-6-isopropenyl-3,3-dimethyl-6,7-dihydro-3H,8H-chromeno[7,6-c]xanthen-8-one

  • Molecular FormulaC25H22O7
  • Average mass434.438 Da
  • Monoisotopic mass434.136566 Da
  • ChemSpider ID4483811

More details:






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

3H,8H-[1]Benzopyrano[7,6-c]xanthen-8-one, 6,7-dihydro-5,9,11,14-tetrahydroxy-3,3-dimethyl-6-(1-methylethenyl)- [ACD/Index Name]
5,9,11,14-Tetrahydroxy-3,3-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-3H,8H-chromeno[7,6-c]xanthen-8-one
5,9,11,14-Tetrahydroxy-6-isopropenyl-3,3-dimethyl-6,7-dihydro-3H,8H-chromeno[7,6-c]xanthen-8-on [German] [ACD/IUPAC Name]
5,9,11,14-Tetrahydroxy-6-isopropenyl-3,3-dimethyl-6,7-dihydro-3H,8H-chromeno[7,6-c]xanthen-8-one [ACD/IUPAC Name]
5,9,11,14-Tétrahydroxy-6-isopropényl-3,3-diméthyl-6,7-dihydro-3H,8H-chroméno[7,6-c]xanthén-8-one [French] [ACD/IUPAC Name]
5,6-dihydro-1,4,8,10-tetrahydroxy-5-(1-methylethenyl)-7H-3,2-(2',2'-dimethylchromeno)[a]xanthen-7-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 636.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 220.3±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: 6.26
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 12967.97
ACD/KOC (pH 5.5): 30184.90
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 2621.98
ACD/KOC (pH 7.4): 6103.04
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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-018  (Modified Grain method)
    Subcooled liquid VP: 7.33E-016 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):  1.498
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2816 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 :   2.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.892E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -14.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6972
   Biowin2 (Non-Linear Model)     :   0.0783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3270
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3465
 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):  9.77E-014 Pa (7.33E-016 mm Hg)
  Log Koa (Koawin est  ): 18.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+007 
       Octanol/air (Koa) model:  5.35E+005 
   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 = 617.2662 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.476 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   176.537491 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      9.348 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    :  168.6
      Log Koc:  2.227 

 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 = 1.774 (BCF = 59.43)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.448E+012  hours   (2.27E+011 days)
    Half-Life from Model Lake : 5.943E+013  hours   (2.476E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00476         0.113        1000       
   Water     16.2            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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