ChemSpider 2D Image | 9-(1,3-Benzodioxol-5-yl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one | C19H12O7

9-(1,3-Benzodioxol-5-yl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one

  • Molecular FormulaC19H12O7
  • Average mass352.294 Da
  • Monoisotopic mass352.058289 Da
  • ChemSpider ID336827

More details:

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

8H-1,3-Dioxolo[4,5-g]furo[3,4-b][1]benzopyran-8-one, 9-(1,3-benzodioxol-5-yl)-6,9-dihydro- [ACD/Index Name]
9-(1,3-Benzodioxol-5-yl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-on [German] [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-yl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-yl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromén-8-one [French] [ACD/IUPAC Name]

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

AIDS143836 [DBID]
AIDS-143836 [DBID]
NCI60_022590 [DBID]
NSC665492 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 535.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 239.1±30.2 °C
Index of Refraction: 1.730
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.86
ACD/KOC (pH 5.5): 357.10
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.86
ACD/KOC (pH 7.4): 357.10
Polar Surface Area: 72 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 214.6±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-008 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):  2.919e+004
       log Kow used: -0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.832E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0299
   Biowin2 (Non-Linear Model)     :   0.0414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4841
   Biowin6 (MITI Non-Linear Model):   0.1671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2606
 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):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 8.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  7.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.00564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.3598 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.266 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    46.608746 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     35.406 Min
   Fraction sorbed to airborne particulates (phi): 0.966 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.401E+007  hours   (3.5E+006 days)
    Half-Life from Model Lake : 9.165E+008  hours   (3.819E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00485         0.341        1000       
   Water     47.6            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.0915          8.1e+003     0          
     Persistence Time: 875 hr

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