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Search term: JJDANHFWHIIVRC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 8,8,10-Trimethyl-4-propyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one | C18H22O3

8,8,10-Trimethyl-4-propyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID794364

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-8,8,10-trimethyl-4-propyl- [ACD/Index Name]
8,8,10-Trimethyl-4-propyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-on [German] [ACD/IUPAC Name]
8,8,10-Trimethyl-4-propyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one [ACD/IUPAC Name]
8,8,10-Triméthyl-4-propyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromén-2-one [French] [ACD/IUPAC Name]
2,2,10-trimethyl-6-propyl-3,4-dihydropyrano[3,2-g]chromen-8-one
2,2,10-trimethyl-6-propylpyrano[5,6-g]chroman-8-one
8,8,10-Trimethyl-4-propyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-2-one
95185-13-0 [RN]
AC1LIPN4
AGN-PC-0JXX4W
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00491274 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 417.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 177.3±23.3 °C
    Index of Refraction: 1.536
    Molar Refractivity: 81.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3637.18
    ACD/KOC (pH 5.5): 12313.72
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3637.18
    ACD/KOC (pH 7.4): 12313.72
    Polar Surface Area: 36 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 261.7±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-007  (Modified Grain method)
    Subcooled liquid VP: 9.05E-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):  2.13
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -4.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7876
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5837
   Biowin6 (MITI Non-Linear Model):   0.4706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0031
 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):  0.00121 Pa (9.05E-006 mm Hg)
  Log Koa (Koawin est  ): 8.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0824 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.00836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5754 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7313
      Log Koc:  3.864 

 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 = 2.757 (BCF = 571.3)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      565.7  hours   (23.57 days)
    Half-Life from Model Lake :       6313  hours   (263 days)

 Removal In Wastewater Treatment:
    Total removal:              55.53  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.97  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           5.68         1000       
   Water     15              900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  11              8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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