ChemSpider 2D Image | 3,8,10-Trihydroxy-9,11-bis(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one | C30H32O6

3,8,10-Trihydroxy-9,11-bis(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one

  • Molecular FormulaC30H32O6
  • Average mass488.572 Da
  • Monoisotopic mass488.219879 Da
  • ChemSpider ID354096

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

3,8,10-Trihydroxy-9,11-bis(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-on [German] [ACD/IUPAC Name]
3,8,10-Trihydroxy-9,11-bis(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one [ACD/IUPAC Name]
3,8,10-Trihydroxy-9,11-bis(3-méthyl-2-butén-1-yl)-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-9,11-bis(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
1,3,8-TRIHYDROXY-2,4-BIS(3-METHYLBUT-2-EN-1-YL)-11-(2-METHYLPROP-1-EN-1-YL)-11,12-DIHYDRO-5,10-DIOXATETRAPHEN-12-ONE
182052-05-7 [RN]
3,8,10-Trihydroxy-9,11-bis(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)chromeno[4,3-b]chromen-7(6H)-one
3,8,10-trihydroxy-9,11-bis(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6h-chromeno[4,3-b]chromen-7-one
3-methoxy-4-methyl-5-(3-methyl-2-butenyloxy)-1,2-benzenedimethanol
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one,3,8, 10-tri hydroxy-9, 11-bis (3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_038825 [DBID]
NSC710340 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 230.7±26.4 °C
Index of Refraction: 1.651
Molar Refractivity: 137.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 197695.66
ACD/KOC (pH 5.5): 214402.66
ACD/LogD (pH 7.4): 7.02
ACD/BCF (pH 7.4): 110298.27
ACD/KOC (pH 7.4): 119619.42
Polar Surface Area: 96 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 376.0±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) =  9.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-017  (Modified Grain method)
    Subcooled liquid VP: 1.33E-014 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):  3.629e-005
       log Kow used: 9.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00054954 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 :   6.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.136E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.31  (KowWin est)
  Log Kaw used:  -14.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2424
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0002  (months      )
   Biowin4 (Primary Survey Model) :   3.2569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0938
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1460
 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):  1.77E-012 Pa (1.33E-014 mm Hg)
  Log Koa (Koawin est  ): 23.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+006 
       Octanol/air (Koa) model:  1.91E+011 
   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 = 514.1380 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.979 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   197.250000 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.366 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    :  1.327E+007
      Log Koc:  7.123 

 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 = 0.809 (BCF = 6.446)
       log Kow used: 9.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+013  hours   (8.373E+011 days)
    Half-Life from Model Lake : 2.192E+014  hours   (9.134E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00105         0.109        1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.75e+003 hr




                    

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