ChemSpider 2D Image | 11-Hydroxy-1,9-dimethyl-6H-naphtho[2',3':4,5]furo[3,2-c]chromene-6,7,12-trione | C21H12O6

11-Hydroxy-1,9-dimethyl-6H-naphtho[2',3':4,5]furo[3,2-c]chromene-6,7,12-trione

  • Molecular FormulaC21H12O6
  • Average mass360.316 Da
  • Monoisotopic mass360.063385 Da
  • ChemSpider ID9849631

More details:

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11-Hydroxy-1,9-dimethyl-6H-naphtho[2',3':4,5]furo[3,2-c]chromen-6,7,12-trion [German] [ACD/IUPAC Name]
11-Hydroxy-1,9-dimethyl-6H-naphtho[2',3':4,5]furo[3,2-c]chromene-6,7,12-trione [ACD/IUPAC Name]
11-Hydroxy-1,9-diméthyl-6H-naphto[2',3':4,5]furo[3,2-c]chromène-6,7,12-trione [French] [ACD/IUPAC Name]
6H-Naphtho[2',3':4,5]furo[3,2-c][1]benzopyran-6,7,12-trione, 11-hydroxy-1,9-dimethyl- [ACD/Index Name]
crassiflorone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 652.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 348.4±31.5 °C
Index of Refraction: 1.702
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2430.22
ACD/KOC (pH 5.5): 8719.79
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 162.38
ACD/KOC (pH 7.4): 582.65
Polar Surface Area: 94 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 237.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-014  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.8127
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -10.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9890
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4076
   Biowin6 (MITI Non-Linear Model):   0.1131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9158
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 14.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  101 
   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 =  62.2369 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4651
      Log Koc:  3.668 

 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 = 1.426 (BCF = 26.67)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+009  hours   (1.103E+008 days)
    Half-Life from Model Lake : 2.887E+010  hours   (1.203E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0919          4.13         1000       
   Water     14.5            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  2.4             8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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