ChemSpider 2D Image | 2,8-Dihydroxy-6-methoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one | C18H14O7

2,8-Dihydroxy-6-methoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one

  • Molecular FormulaC18H14O7
  • Average mass342.300 Da
  • Monoisotopic mass342.073944 Da
  • ChemSpider ID4590127

More details:






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

2,8-Dihydroxy-6-methoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-on [German] [ACD/IUPAC Name]
2,8-Dihydroxy-6-methoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one [ACD/IUPAC Name]
2,8-Dihydroxy-6-méthoxy-1,2,3a,12c-tétrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 1,2,3a,12c-tetrahydro-2,8-dihydroxy-6-methoxy- [ACD/Index Name]
1,2,3a,12c-Tetrahydro-2,8-dihydroxy-6-methoxy-7H-furo(3',2':4,5)furo(2,3-c)xanthen-7-one (2R-(2α,3aβ,12cβ))-
109278-36-6 [RN]
17-Dhst
17-Hydroxy-16,17-dihydrosterigmatocystin
7H-Furo(3',2':4,5)furo(2,3-c)xanthen-7-one, 1,2,3a,12c-tetrahydro-2,8-dihydroxy-6-methoxy-, (2R-(2α,3aβ,12cβ))-
Hydroxydihydrosterigmatocystin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 616.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 231.6±25.0 °C
Index of Refraction: 1.693
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.84
ACD/KOC (pH 5.5): 150.32
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 38.69
Polar Surface Area: 94 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 218.4±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  25.42
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -16.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9690
   Biowin2 (Non-Linear Model)     :   0.9738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6922
   Biowin6 (MITI Non-Linear Model):   0.3943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3507
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 19.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  2.99E+006 
   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 = 239.3984 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 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    :  53.57
      Log Koc:  1.729 

 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 = 0.636 (BCF = 4.325)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.965E+014  hours   (3.319E+013 days)
    Half-Life from Model Lake : 8.689E+015  hours   (3.62E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.32e-007       1.07         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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