Found 401 results

Search term: MF = 'C_{24}H_{24}O_{6}'
ChemSpider 2D Image | [(3-Benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetic acid | C24H24O6

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

  • Molecular FormulaC24H24O6
  • Average mass408.444 Da
  • Monoisotopic mass408.157288 Da
  • ChemSpider ID17472890

More details:

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

[(3-Benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetic acid [ACD/IUPAC Name]
[(3-Benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[9,10-dihydro-4,8,8-trimethyl-2-oxo-3-(phenylmethyl)-2H,8H-benzo[1,2-b:3,4-b']dipyran-5-yl]oxy]- [ACD/Index Name]
Acide [(3-benzyl-4,8,8-triméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-5-yl)oxy]acétique [French] [ACD/IUPAC Name]
(3-Benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yloxy)-acetic acid
2-((3-benzyl-4,8,8-trimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetic acid
2-({3-benzyl-4,8,8-trimethyl-2-oxo-2h,8h,9h,10h-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid
2-[(3-benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetic acid
933607-10-4 [RN]
AGN-PC-00YQ8Y
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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: 622.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 215.7±25.0 °C
    Index of Refraction: 1.595
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 21.10
    ACD/KOC (pH 5.5): 60.11
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 1.44
    ACD/KOC (pH 7.4): 4.10
    Polar Surface Area: 82 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 322.8±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-013  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  0.128
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.880E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1173
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4883
   Biowin6 (MITI Non-Linear Model):   0.1908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2858
 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):  3.41E-008 Pa (2.56E-010 mm Hg)
  Log Koa (Koawin est  ): 16.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.9 
       Octanol/air (Koa) model:  7.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.4847 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7135
      Log Koc:  3.853 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.094E+009  hours   (1.706E+008 days)
    Half-Life from Model Lake : 4.467E+010  hours   (1.861E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00344         0.238        1000       
   Water     6.3             900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  42.6            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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