ChemSpider 2D Image | [(8'-Methyl-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetic acid | C21H14O7

[(8'-Methyl-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetic acid

  • Molecular FormulaC21H14O7
  • Average mass378.332 Da
  • Monoisotopic mass378.073944 Da
  • ChemSpider ID1402710

More details:

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

[(8'-Methyl-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetic acid [ACD/IUPAC Name]
[(8'-Methyl-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(8'-methyl-2,2'-dioxo[3,4'-bi-2H-1-benzopyran]-7'-yl)oxy]- [ACD/Index Name]
Acide [(8'-méthyl-2,2'-dioxo-2H,2'H-3,4'-bichromén-7'-yl)oxy]acétique [French] [ACD/IUPAC Name]
2-((8'-methyl-2,2'-dioxo-2H,2'H-[3,4'-bichromen]-7'-yl)oxy)acetic acid
2-[8-methyl-2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl]oxyacetic acid
859664-23-6 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 648.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 235.6±25.0 °C
    Index of Refraction: 1.669
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.88
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 255.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-014  (Modified Grain method)
    Subcooled liquid VP: 4.13E-011 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):  53.29
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.332E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -12.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1751
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8751  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8030
   Biowin6 (MITI Non-Linear Model):   0.6148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4792
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.51E-009 Pa (4.13E-011 mm Hg)
  Log Koa (Koawin est  ): 15.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  545 
       Octanol/air (Koa) model:  845 
   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 =  64.2296 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 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    :  569.1
      Log Koc:  2.755 

 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: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.349E+011  hours   (1.396E+010 days)
    Half-Life from Model Lake : 3.654E+012  hours   (1.522E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00216         0.223        1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 717 hr

    Click to predict properties on the Chemicalize site


    Advertisement