ChemSpider 2D Image | Cyclocommunol | C20H16O6

Cyclocommunol

  • Molecular FormulaC20H16O6
  • Average mass352.337 Da
  • Monoisotopic mass352.094696 Da
  • ChemSpider ID8491452

More details:

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

145643-96-5 [RN]
3,8,10-Trihydroxy-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-on [German] [ACD/IUPAC Name]
3,8,10-Trihydroxy-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one [ACD/IUPAC Name]
3,8,10-Trihydroxy-6-(2-méthyl-1-propén-1-yl)-6H,7H-chroméno[4,3-b]chromén-7-one [French] [ACD/IUPAC Name]
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-6-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
Cyclocommunol
[145643-96-5] [RN]
1,3,8-trihydroxy-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one
3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one
3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b]benzopyran-7-one, 9CI
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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: 1.5±0.1 g/cm3
Boiling Point: 628.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 230.5±25.0 °C
Index of Refraction: 1.732
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 416.73
ACD/KOC (pH 5.5): 2573.66
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 76.99
ACD/KOC (pH 7.4): 475.51
Polar Surface Area: 96 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 81.4±5.0 dyne/cm
Molar Volume: 229.4±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-013  (Modified Grain method)
    Subcooled liquid VP: 4.55E-011 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):  2.682
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6641 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 :   5.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.909E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -15.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1979
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4253
   Biowin6 (MITI Non-Linear Model):   0.1031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3720
 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):  6.07E-009 Pa (4.55E-011 mm Hg)
  Log Koa (Koawin est  ): 20.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  495 
       Octanol/air (Koa) model:  4.7E+007 
   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 = 337.9260 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.789 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   111.249992 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.834 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    :  4.51E+004
      Log Koc:  4.654 

 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 = 2.003 (BCF = 100.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.159E+014  hours   (8.996E+012 days)
    Half-Life from Model Lake : 2.355E+015  hours   (9.814E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       1.02e-006       0.187        1000       
   Water     9.72            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.15            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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