ChemSpider 2D Image | 3-Ethoxy-5,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-6,9-dione | C17H18O7

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

  • Molecular FormulaC17H18O7
  • Average mass334.321 Da
  • Monoisotopic mass334.105255 Da
  • ChemSpider ID168683

More details:






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

1H-Naphtho[2,3-c]pyran-6,9-dione, 3-ethoxy-3,4-dihydro-5,10-dihydroxy-7-methoxy-3-methyl- [ACD/Index Name]
3-Ethoxy-5,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-6,9-dion [German] [ACD/IUPAC Name]
3-Ethoxy-5,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-6,9-dione [ACD/IUPAC Name]
3-Éthoxy-5,10-dihydroxy-7-méthoxy-3-méthyl-3,4-dihydro-1H-benzo[g]isochromène-6,9-dione [French] [ACD/IUPAC Name]
1H-Naphtho(2,3-c)pyran-5,10-dione, 3-ethoxy-3,4-dihydro-6,9-dihydroxy-7-methoxy-3-methyl-
3-ETHOXY-5,10-DIHYDROXY-7-METHOXY-3-METHYL-1H,3H,4H,6H,9H-NAPHTHO[2,3-C]PYRAN-6,9-DIONE
3-ETHOXY-5,10-DIHYDROXY-7-METHOXY-3-METHYL-1H,4H-NAPHTHO[2,3-C]PYRAN-6,9-DIONE
71724-91-9 [RN]
926-78-3 [RN]
O-Ethylfusarubin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 226.8±25.0 °C
Index of Refraction: 1.625
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 79.82
ACD/KOC (pH 5.5): 773.15
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 6.41
ACD/KOC (pH 7.4): 62.10
Polar Surface Area: 102 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 231.4±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-009 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):  69.12
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.128E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3377
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2152  (months      )
   Biowin4 (Primary Survey Model) :   3.1491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0989
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3076
 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):  1.33E-007 Pa (1E-009 mm Hg)
  Log Koa (Koawin est  ): 15.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2525 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.828 (BCF = 6.734)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.434E+010  hours   (3.098E+009 days)
    Half-Life from Model Lake :  8.11E+011  hours   (3.379E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       8.84e-005       3.92         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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