ChemSpider 2D Image | 8,8-Dimethyl-4-phenyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one | C20H18O3

8,8-Dimethyl-4-phenyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID320699

More details:

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

2H,6H-Benzo[1,2-b:5,4-b']dipyran-2-one, 7,8-dihydro-8,8-dimethyl-4-phenyl- [ACD/Index Name]
8,8-Dimethyl-4-phenyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-on [German] [ACD/IUPAC Name]
8,8-Dimethyl-4-phenyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one [ACD/IUPAC Name]
8,8-Diméthyl-4-phényl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromén-2-one [French] [ACD/IUPAC Name]
2,2-dimethyl-6-phenyl-3,4-dihydropyrano[3,2-g]chromen-8-one
2,2-dimethyl-6-phenylpyrano[3,2-g]chroman-8-one
8,8-Dimethyl-4-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-2-one
81016-75-3 [RN]

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

AIDS131583 [DBID]
AIDS-131583 [DBID]
NCI60_007268 [DBID]
NSC624209 [DBID]
ZINC01617582 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 468.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 201.5±23.3 °C
    Index of Refraction: 1.599
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3910.61
    ACD/KOC (pH 5.5): 12969.48
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3910.61
    ACD/KOC (pH 7.4): 12969.48
    Polar Surface Area: 36 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 255.6±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  3.014
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.086E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -5.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9061
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4329
   Biowin6 (MITI Non-Linear Model):   0.2387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0726
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.00351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8076 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.797 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): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.836E+004
      Log Koc:  4.453 

 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 = 2.516 (BCF = 328.1)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.963E+004  hours   (1651 days)
    Half-Life from Model Lake : 4.325E+005  hours   (1.802E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.113           4.81         1000       
   Water     14.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  5.07            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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