ChemSpider 2D Image | 5-(7-Methoxy-1,3-benzodioxol-5-yl)furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one | C21H14O7

5-(7-Methoxy-1,3-benzodioxol-5-yl)furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one

  • Molecular FormulaC21H14O7
  • Average mass378.332 Da
  • Monoisotopic mass378.073944 Da
  • ChemSpider ID8492948

More details:

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

5-(7-Methoxy-1,3-benzodioxol-5-yl)furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-on [German] [ACD/IUPAC Name]
5-(7-Methoxy-1,3-benzodioxol-5-yl)furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one [ACD/IUPAC Name]
5-(7-Méthoxy-1,3-benzodioxol-5-yl)furo[3',4':6,7]naphto[2,3-d][1,3]dioxol-6(8H)-one [French] [ACD/IUPAC Name]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one, 5-(7-methoxy-1,3-benzodioxol-5-yl)- [ACD/Index Name]
5-(7-methoxy-1,3-benzodioxol-5-yl) furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454590/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 630.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 278.5±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.58
ACD/KOC (pH 5.5): 1688.38
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.58
ACD/KOC (pH 7.4): 1688.38
Polar Surface Area: 72 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 251.8±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  151.9
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2812 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 :   7.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -10.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0367
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3464
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1681
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 12.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  0.365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 475.7889 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.186 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.975002 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.151 Min
   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    :  22.69
      Log Koc:  1.356 

 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 = 0.597 (BCF = 3.95)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+009  hours   (6.022E+007 days)
    Half-Life from Model Lake : 1.577E+010  hours   (6.569E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00548         0.265        1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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