ChemSpider 2D Image | 4,5,6,10,11,12-Hexahydro-1H,3H-furo[3',4':6,7]anthra[2,3-c]furan-1,3,7,9-tetrone | C18H12O6

4,5,6,10,11,12-Hexahydro-1H,3H-furo[3',4':6,7]anthra[2,3-c]furan-1,3,7,9-tetrone

  • Molecular FormulaC18H12O6
  • Average mass324.284 Da
  • Monoisotopic mass324.063385 Da
  • ChemSpider ID2033907

More details:






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

1H,3H-Anthra[2,3-c:6,7-c']difuran-1,3,7,9-tetrone, 4,5,6,10,11,12-hexahydro- [ACD/Index Name]
4,5,6,10,11,12-Hexahydro-1H,3H-furo[3',4':6,7]anthra[2,3-c]furan-1,3,7,9-tetron [German] [ACD/IUPAC Name]
4,5,6,10,11,12-Hexahydro-1H,3H-furo[3',4':6,7]anthra[2,3-c]furan-1,3,7,9-tetrone [ACD/IUPAC Name]
4,5,6,10,11,12-Hexahydro-1H,3H-furo[3',4':6,7]anthra[2,3-c]furane-1,3,7,9-tétrone [French] [ACD/IUPAC Name]
11,12-dihydroanthra[2,3-c:6,7-c']difuran-1,3,7,9(4H,5H,6H,10H)-tetraone
681478-20-6 [RN]
AC1MBLZ2
AGN-PC-0KKIZG
AKOS004907688
c18h12o6
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 646.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 288.3±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.67
ACD/KOC (pH 5.5): 293.53
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.67
ACD/KOC (pH 7.4): 293.53
Polar Surface Area: 87 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 203.2±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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-007 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):  0.01363
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1449.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.943E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5932
   Biowin2 (Non-Linear Model)     :   0.1685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1343
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  32.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.5790 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.744 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   336.118744 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.910 Min
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+004
      Log Koc:  4.165 

 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 = 4.540 (BCF = 3.467e+004)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.935E+005  hours   (3.723E+004 days)
    Half-Life from Model Lake : 9.748E+006  hours   (4.061E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00113         0.0752       1000       
   Water     2.26            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 3.01e+003 hr




                    

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