ChemSpider 2D Image | 2-Hydroxy-6,8-dimethoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one | C19H16O7

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

  • Molecular FormulaC19H16O7
  • Average mass356.326 Da
  • Monoisotopic mass356.089600 Da
  • ChemSpider ID8936022

More details:

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

2-Hydroxy-6,8-dimethoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-on [German] [ACD/IUPAC Name]
2-Hydroxy-6,8-dimethoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one [ACD/IUPAC Name]
2-Hydroxy-6,8-diméthoxy-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-hydroxy-6,8-dimethoxy- [ACD/Index Name]
5-hydroxy-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one
Dihydrohydroxy-O-methylsterigmatocystin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 606.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 224.6±25.0 °C
Index of Refraction: 1.646
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.15
ACD/KOC (pH 5.5): 220.09
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.15
ACD/KOC (pH 7.4): 220.09
Polar Surface Area: 83 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 244.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-012  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  8.41
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -16.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9784
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2332  (months      )
   Biowin4 (Primary Survey Model) :   3.6711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7819
   Biowin6 (MITI Non-Linear Model):   0.5048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3684
 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):  2.97E-008 Pa (2.23E-010 mm Hg)
  Log Koa (Koawin est  ): 19.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  3.99E+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 = 240.0880 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  103.5
      Log Koc:  2.015 

 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 = 0.470 (BCF = 2.949)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+015  hours   (7.512E+013 days)
    Half-Life from Model Lake : 1.967E+016  hours   (8.195E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       1.89e-008       1.07         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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