ChemSpider 2D Image | 3,9-Dihydroxy-2,10-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-one | C25H24O5

3,9-Dihydroxy-2,10-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-one

  • Molecular FormulaC25H24O5
  • Average mass404.455 Da
  • Monoisotopic mass404.162384 Da
  • ChemSpider ID4590853

More details:

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

3,9-Dihydroxy-2,10-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-on [German] [ACD/IUPAC Name]
3,9-Dihydroxy-2,10-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-one [ACD/IUPAC Name]
3,9-Dihydroxy-2,10-bis(3-méthyl-2-butén-1-yl)-6H-[1]benzofuro[3,2-c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2,10-bis(3-methyl-2-butenyl)-
6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-2,10-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
158020-56-5 [RN]
Sigmoidin K

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.1±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 269.5±29.8 °C
Index of Refraction: 1.649
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24612.66
ACD/KOC (pH 5.5): 48376.69
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22571.33
ACD/KOC (pH 7.4): 44364.40
Polar Surface Area: 80 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 318.9±3.0 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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-016  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  0.003687
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09697 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -11.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0701
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0835
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0787
 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):  5.01E-011 Pa (3.76E-013 mm Hg)
  Log Koa (Koawin est  ): 17.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E+004 
       Octanol/air (Koa) model:  1.91E+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 = 360.1414 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.384 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  7.854E+006
      Log Koc:  6.895 

 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 = 4.134 (BCF = 1.362e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.969E+010  hours   (8.204E+008 days)
    Half-Life from Model Lake : 2.148E+011  hours   (8.95E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.00387         0.221        1000       
   Water     3.13            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 2.7e+003 hr

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