ChemSpider 2D Image | 2,4,6,8-Tetrahydroxy-2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione | C18H12O8

2,4,6,8-Tetrahydroxy-2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione

  • Molecular FormulaC18H12O8
  • Average mass356.283 Da
  • Monoisotopic mass356.053223 Da
  • ChemSpider ID111271

More details:

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

2,4,6,8-Tetrahydroxy-2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dion [German] [ACD/IUPAC Name]
2,4,6,8-Tetrahydroxy-2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione [ACD/IUPAC Name]
2,4,6,8-Tétrahydroxy-2,3,3a,12a-tétrahydroanthra[2,3-b]furo[3,2-d]furane-5,10-dione [French] [ACD/IUPAC Name]
Anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-2,4,6,8-tetrahydroxy-
Anthra[2,3-b]furo[3,2-d]furan-5,10-dione, 2,3,3a,12a-tetrahydro-2,4,6,8-tetrahydroxy- [ACD/Index Name]
63324-95-8 [RN]
VAOH
Versicolorin A hemiacetal

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

Density: 1.8±0.1 g/cm3
Boiling Point: 660.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 248.4±25.0 °C
Index of Refraction: 1.798
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 34.79
ACD/KOC (pH 5.5): 377.18
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 134 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 105.0±3.0 dyne/cm
Molar Volume: 196.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-015  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  93.8
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  575.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.747E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -21.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9370
   Biowin2 (Non-Linear Model)     :   0.5703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4977
   Biowin6 (MITI Non-Linear Model):   0.1409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0608
 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):  6.12E-011 Pa (4.59E-013 mm Hg)
  Log Koa (Koawin est  ): 23.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+004 
       Octanol/air (Koa) model:  1.34E+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 = 238.8488 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 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    :  18.83
      Log Koc:  1.275 

 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 = 0.049 (BCF = 1.118)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.146E+020  hours   (8.941E+018 days)
    Half-Life from Model Lake : 2.341E+021  hours   (9.754E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       1.6e-010        1.07         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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