ChemSpider 2D Image | [(2,2-Dimethyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromen-11-yl)oxy]acetic acid | C20H22O6

[(2,2-Dimethyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromen-11-yl)oxy]acetic acid

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID6320847

More details:

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

[(2,2-Dimethyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromen-11-yl)oxy]acetic acid [ACD/IUPAC Name]
[(2,2-Dimethyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromen-11-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(3,4,7,8,9,10-hexahydro-2,2-dimethyl-6-oxo-2H,6H-benzo[d]benzo[1,2-b:5,6-b']dipyran-11-yl)oxy]- [ACD/Index Name]
Acide [(2,2-diméthyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromén-11-yl)oxy]acétique [French] [ACD/IUPAC Name]
2-((2,2-dimethyl-6-oxo-2,3,4,6,7,8,9,10-octahydrobenzo[c]pyrano[2,3-h]chromen-11-yl)oxy)acetic acid
2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetic acid
2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetic acid
2-[(2,2-dimethyl-6-oxo-3,4,7,8,9,10-hexahydrochromeno[5,6-c]isochromen-11-yl)oxy]acetic acid
2-[(2,2-dimethyl-6-oxo-3,4,7,8,9,10-hexahydroisochromeno[3,4-f]chromen-11-yl)oxy]acetic acid
956609-30-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 589.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 212.4±23.6 °C
    Index of Refraction: 1.613
    Molar Refractivity: 91.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 4.20
    ACD/KOC (pH 5.5): 18.95
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.29
    Polar Surface Area: 82 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 59.6±5.0 dyne/cm
    Molar Volume: 264.1±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-011  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  1.351
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -9.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7303
   Biowin6 (MITI Non-Linear Model):   0.6109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2661
 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):  8.63E-007 Pa (6.47E-009 mm Hg)
  Log Koa (Koawin est  ): 14.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.5385 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  702.2
      Log Koc:  2.846 

 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: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.987E+008  hours   (1.661E+007 days)
    Half-Life from Model Lake : 4.349E+009  hours   (1.812E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00265         0.237        1000       
   Water     10.8            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  12.5            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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