ChemSpider 2D Image | 9-(1,3-Benzodioxol-5-yl)-4-ethoxy-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one | C23H20O7

9-(1,3-Benzodioxol-5-yl)-4-ethoxy-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one

  • Molecular FormulaC23H20O7
  • Average mass408.401 Da
  • Monoisotopic mass408.120911 Da
  • ChemSpider ID2987340

More details:

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

9-(1,3-Benzodioxol-5-yl)-4-ethoxy-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-yl)-4-ethoxy-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-yl)-4-éthoxy-6,7-diméthoxynaphto[2,3-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-ethoxy-6,7-dimethoxy- [ACD/Index Name]
25001-55-2 [RN]
9-(1,3-benzodioxol-5-yl)-4-ethoxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
AC1MX0VG
AGN-PC-0KZN91
CHEMBL1414904
MCULE-7179962125
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04037920 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 648.6±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: 282.8±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 392.82
    ACD/KOC (pH 5.5): 2503.39
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 392.82
    ACD/KOC (pH 7.4): 2503.39
    Polar Surface Area: 72 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 305.2±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-012  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  18.1
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.610E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4283
   Biowin2 (Non-Linear Model)     :   0.7640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2451  (months      )
   Biowin4 (Primary Survey Model) :   3.6993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4792
   Biowin6 (MITI Non-Linear Model):   0.1053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2760
 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):  8.69E-008 Pa (6.52E-010 mm Hg)
  Log Koa (Koawin est  ): 12.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 482.5646 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.959 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   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    :  1189
      Log Koc:  3.075 

 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 = 1.262 (BCF = 18.29)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.887E+008  hours   (2.453E+007 days)
    Half-Life from Model Lake : 6.422E+009  hours   (2.676E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00907         0.418        1000       
   Water     17.8            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  0.168           1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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