ChemSpider 2D Image | 8,8-Dimethyl-7,8-dihydro-pyrano[3,2-g]chromene-2,6-dione | C14H12O4

8,8-Dimethyl-7,8-dihydro-pyrano[3,2-g]chromene-2,6-dione

  • Molecular FormulaC14H12O4
  • Average mass244.243 Da
  • Monoisotopic mass244.073563 Da
  • ChemSpider ID154741

More details:

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

16499-05-1 [RN]
2H,6H-Benzo[1,2-b:5,4-b']dipyran-2,6-dione, 7,8-dihydro-8,8-dimethyl- [ACD/Index Name]
8,8-Dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2,6-dion [German] [ACD/IUPAC Name]
8,8-Dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione [ACD/IUPAC Name]
8,8-Diméthyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromène-2,6-dione [French] [ACD/IUPAC Name]
8,8-Dimethyl-7,8-dihydro-pyrano[3,2-g]chromene-2,6-dione
2H,6H-BENZO[1,2-B:5,4-B']DIPYRAN-2,6-DIONE,7,8-DIHYDRO-8,8-DIMETHYL-
6,7-Dihydro-8,8-dimethyl-2H,8H-benzo-(1,2b:5,4')-dipyran-2,6-dione
6,7-Dihydro-8,8-dimethyl-2h,8h-benzo(1,2-b:5,4-b')dipyran-2,6-dione
6,7-Dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 439.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 199.0±28.8 °C
Index of Refraction: 1.578
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.22
ACD/KOC (pH 5.5): 766.84
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.22
ACD/KOC (pH 7.4): 766.84
Polar Surface Area: 53 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 189.9±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-007  (Modified Grain method)
    Subcooled liquid VP: 8.07E-006 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):  467.2
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.951E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -7.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7603
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7592
   Biowin6 (MITI Non-Linear Model):   0.7405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1572
 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):  0.00108 Pa (8.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0915 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.0813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6910 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.810 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.98
      Log Koc:  1.914 

 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 = 0.025 (BCF = 1.06)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.572E+006  hours   (6.551E+004 days)
    Half-Life from Model Lake : 1.715E+007  hours   (7.146E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00605         4.82         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0906          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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