ChemSpider 2D Image | [(8,8-Dimethyl-2-oxo-4-phenyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetic acid | C22H20O6

[(8,8-Dimethyl-2-oxo-4-phenyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetic acid

  • Molecular FormulaC22H20O6
  • Average mass380.391 Da
  • Monoisotopic mass380.125977 Da
  • ChemSpider ID6321118

More details:

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

[(8,8-Dimethyl-2-oxo-4-phenyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetic acid [ACD/IUPAC Name]
[(8,8-Dimethyl-2-oxo-4-phenyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(9,10-dihydro-8,8-dimethyl-2-oxo-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-5-yl)oxy]- [ACD/Index Name]
Acide [(8,8-diméthyl-2-oxo-4-phényl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-5-yl)oxy]acétique [French] [ACD/IUPAC Name]
(8,8-Dimethyl-2-oxo-4-phenyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yloxy)-acetic acid
2-((8,8-dimethyl-2-oxo-4-phenyl-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetic acid
2-({8,8-dimethyl-2-oxo-4-phenyl-2h,8h,9h,10h-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid
2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetic acid
956210-99-4 [RN]
AC1OYIGM
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 601.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 213.5±25.0 °C
    Index of Refraction: 1.605
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 2.79
    ACD/KOC (pH 5.5): 14.11
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 290.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-012  (Modified Grain method)
    Subcooled liquid VP: 9.59E-010 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):  7.121
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -11.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0760
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6332
   Biowin6 (MITI Non-Linear Model):   0.3772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4136
 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):  1.28E-007 Pa (9.59E-010 mm Hg)
  Log Koa (Koawin est  ): 15.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.3297 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  2340
      Log Koc:  3.369 

 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: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+010  hours   (7.286E+008 days)
    Half-Life from Model Lake : 1.908E+011  hours   (7.949E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.000687        0.539        1000       
   Water     11.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.31            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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