ChemSpider 2D Image | 2,2'-Dioxo-2H,2'H-3,4'-bichromen-7'-yl 2-methylpropanoate | C22H16O6

2,2'-Dioxo-2H,2'H-3,4'-bichromen-7'-yl 2-methylpropanoate

  • Molecular FormulaC22H16O6
  • Average mass376.359 Da
  • Monoisotopic mass376.094696 Da
  • ChemSpider ID5534572

More details:

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

2,2'-Dioxo-2H,2'H-3,4'-bichromen-7'-yl 2-methylpropanoate [ACD/IUPAC Name]
2,2'-Dioxo-2H,2'H-3,4'-bichromen-7'-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de 2,2'-dioxo-2H,2'H-3,4'-bichromén-7'-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 2,2'-dioxo[3,4'-bi-2H-1-benzopyran]-7'-yl ester [ACD/Index Name]
[2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl] 2-methylpropanoate
2,2'-dioxo-2H,2'H-[3,4'-bichromen]-7'-yl isobutyrate
2,2'-dioxo-2H,2'H-[3,4'-bichromene]-7'-yl 2-methylpropanoate
2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl 2-methylpropanoate
896033-78-6 [RN]
Isobutyric acid 2,2'-dioxo-2H,2'H-[3,4']bichromenyl-7'-yl ester

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

ZINC04339960 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 583.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 256.7±30.2 °C
    Index of Refraction: 1.633
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 929.08
    ACD/KOC (pH 5.5): 4635.87
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 929.08
    ACD/KOC (pH 7.4): 4635.87
    Polar Surface Area: 79 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 274.8±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-012  (Modified Grain method)
    Subcooled liquid VP: 9.32E-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):  1.702
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0909
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7881  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6437
   Biowin6 (MITI Non-Linear Model):   0.4591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2116
 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):  1.24E-007 Pa (9.32E-010 mm Hg)
  Log Koa (Koawin est  ): 13.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  2.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6264 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.504 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.382E+005
      Log Koc:  5.141 

 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 = 2.366 (BCF = 232.4)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.435E+007  hours   (2.264E+006 days)
    Half-Life from Model Lake : 5.929E+008  hours   (2.47E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0219          0.228        1000       
   Water     23.5            360          1000       
   Soil      73.6            720          1000       
   Sediment  2.87            3.24e+003    0          
     Persistence Time: 483 hr

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