ChemSpider 2D Image | 3-Ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene-5,10-dione | C17H20O8

3-Ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene-5,10-dione

  • Molecular FormulaC17H20O8
  • Average mass352.336 Da
  • Monoisotopic mass352.115814 Da
  • ChemSpider ID168685

More details:

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

1H-Naphtho(2,3-c)pyran-5,10-dione, 3-ethoxy-3,4,4a,10a-tetrahydro-6,9,10a-trihydroxy-7-methoxy-3-methyl-
1H-Naphtho[2,3-c]pyran-5,10-dione, 3-ethoxy-3,4,4a,10a-tetrahydro-6,9,10a-trihydroxy-7-methoxy-3-methyl- [ACD/Index Name]
3-Ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromen-5,10-dion [German] [ACD/IUPAC Name]
3-Ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene-5,10-dione [ACD/IUPAC Name]
3-Éthoxy-6,9,10a-trihydroxy-7-méthoxy-3-méthyl-3,4,4a,10a-tétrahydro-1H-benzo[g]isochromène-5,10-dione [French] [ACD/IUPAC Name]
71725-80-9 [RN]
92680-92-7 [RN]
O-Ethylhydroxydihydrofusarubin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 612.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 224.9±25.0 °C
Index of Refraction: 1.624
Molar Refractivity: 83.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 296.94
ACD/KOC (pH 5.5): 2024.78
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 66.39
ACD/KOC (pH 7.4): 452.70
Polar Surface Area: 123 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 237.0±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-013  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  2289
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -14.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1056
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9886  (months      )
   Biowin4 (Primary Survey Model) :   3.1251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4720
   Biowin6 (MITI Non-Linear Model):   0.1048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2999
 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):  1.01E-008 Pa (7.55E-011 mm Hg)
  Log Koa (Koawin est  ): 15.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  298 
       Octanol/air (Koa) model:  499 
   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 = 147.0730 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 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    :  10
      Log Koc:  1.000 

 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 = -0.703 (BCF = 0.1981)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.426E+012  hours   (3.094E+011 days)
    Half-Life from Model Lake : 8.101E+013  hours   (3.375E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.6e-005        1.75         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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