ChemSpider 2D Image | 10-(1,3-Benzodioxol-5-yl)-3,7-dimethyl-1H,9H,10H-dipyrano[4,3-b:3',4'-e]pyran-1,9-dione | C20H14O7

10-(1,3-Benzodioxol-5-yl)-3,7-dimethyl-1H,9H,10H-dipyrano[4,3-b:3',4'-e]pyran-1,9-dione

  • Molecular FormulaC20H14O7
  • Average mass366.321 Da
  • Monoisotopic mass366.073944 Da
  • ChemSpider ID4295379

More details:

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

10-(1,3-Benzodioxol-5-yl)-3,7-dimethyl-1H,9H,10H-dipyrano[4,3-b:3',4'-e]pyran-1,9-dion [German] [ACD/IUPAC Name]
10-(1,3-Benzodioxol-5-yl)-3,7-dimethyl-1H,9H,10H-dipyrano[4,3-b:3',4'-e]pyran-1,9-dione [ACD/IUPAC Name]
10-(1,3-Benzodioxol-5-yl)-3,7-diméthyl-1H,9H,10H-dipyrano[4,3-b:3',4'-e]pyrane-1,9-dione [French] [ACD/IUPAC Name]
1H,9H,10H-Dipyrano[4,3-b:3',4'-e]pyran-1,9-dione, 10-(1,3-benzodioxol-5-yl)-3,7-dimethyl- [ACD/Index Name]
9-Benzo[1,3]dioxol-5-yl-3,6-dimethyl-9H-2,7,10-trioxa-anthracene-1,8-dione

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

Density: 1.5±0.1 g/cm3
Boiling Point: 601.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 266.5±31.5 °C
Index of Refraction: 1.677
Molar Refractivity: 90.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.81
ACD/KOC (pH 5.5): 432.59
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.81
ACD/KOC (pH 7.4): 432.59
Polar Surface Area: 80 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 240.6±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1895
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2732 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 :   2.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.969E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -5.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1206
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3781
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1993
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 6.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  6.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  5.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 475.4876 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.196 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    78.084999 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.134 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    :  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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.918E+004  hours   (1633 days)
    Half-Life from Model Lake : 4.276E+005  hours   (1.782E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.018           0.213        1000       
   Water     52.3            900          1000       
   Soil      47.6            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 590 hr

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